Knowledge graph completion aims to address the problem of extending a KG with missing triples. In this paper, we provide an approach GenKGC, which converts knowledge graph completion to sequence-to-sequence generation task with the pre-trained language model. We further introduce relation-guided demonstration and entity-aware hierarchical decoding for better representation learning and fast inference. Experimental results on three datasets show that our approach can obtain better or comparable performance than baselines and achieve faster inference speed compared with previous methods with pre-trained language models. We also release a new large-scale Chinese knowledge graph dataset AliopenKG500 for research purpose. Code and datasets are available in https://github.com/zjunlp/PromptKG/tree/main/GenKGC.  ( 2 min )

Advancements in reinforcement learning (RL) have inspired new directions in intelligent automation of network defense. However, many of these advancements have either outpaced their application to network security or have not considered the challenges associated with implementing them in the real-world. To understand these problems, this work evaluates several RL approaches implemented in the second edition of the CAGE Challenge, a public competition to build an autonomous network defender agent in a high-fidelity network simulator. Our approaches all build on the Proximal Policy Optimization (PPO) family of algorithms, and include hierarchical RL, action masking, custom training, and ensemble RL. We find that the ensemble RL technique performs strongest, outperforming our other models and taking second place in the competition. To understand applicability to real environments we evaluate each method's ability to generalize to unseen networks and against an unknown attack strategy. In unseen environments, all of our approaches perform worse, with degradation varied based on the type of environmental change. Against an unknown attacker strategy, we found that our models had reduced overall performance even though the new strategy was less efficient than the ones our models trained on. Together, these results highlight promising research directions for autonomous network defense in the real world.  ( 2 min )

The rise of AI methods to make predictions and decisions has led to a pressing need for more explainable artificial intelligence (XAI) methods. One common approach for XAI is to produce a post-hoc explanation, explaining why a black box ML model made a certain prediction. Formal approaches to post-hoc explanations provide succinct reasons for why a prediction was made, as well as why not another prediction was made. But these approaches assume that features are independent and uniformly distributed. While this means that "why" explanations are correct, they may be longer than required. It also means the "why not" explanations may be suspect as the counterexamples they rely on may not be meaningful. In this paper, we show how one can apply background knowledge to give more succinct "why" formal explanations, that are presumably easier to interpret by humans, and give more accurate "why not" explanations. In addition, we show how to use existing rule induction techniques to efficiently extract background information from a dataset, and also how to report which background information was used to make an explanation, allowing a human to examine it if they doubt the correctness of the explanation.  ( 2 min )

Calibration is a popular framework to evaluate whether a classifier knows when it does not know - i.e., its predictive probabilities are a good indication of how likely a prediction is to be correct. Correctness is commonly estimated against the human majority class. Recently, calibration to human majority has been measured on tasks where humans inherently disagree about which class applies. We show that measuring calibration to human majority given inherent disagreements is theoretically problematic, demonstrate this empirically on the ChaosNLI dataset, and derive several instance-level measures of calibration that capture key statistical properties of human judgements - class frequency, ranking and entropy.  ( 2 min )

Multimodal named entity recognition and relation extraction (MNER and MRE) is a fundamental and crucial branch in information extraction. However, existing approaches for MNER and MRE usually suffer from error sensitivity when irrelevant object images incorporated in texts. To deal with these issues, we propose a novel Hierarchical Visual Prefix fusion NeTwork (HVPNeT) for visual-enhanced entity and relation extraction, aiming to achieve more effective and robust performance. Specifically, we regard visual representation as pluggable visual prefix to guide the textual representation for error insensitive forecasting decision. We further propose a dynamic gated aggregation strategy to achieve hierarchical multi-scaled visual features as visual prefix for fusion. Extensive experiments on three benchmark datasets demonstrate the effectiveness of our method, and achieve state-of-the-art performance. Code is available in https://github.com/zjunlp/HVPNeT.  ( 2 min )

Automatic speech recognition (ASR) has been established as a well-performing technique for many scenarios where lots of labeled data is available. Additionally, unsupervised representation learning recently helped to tackle tasks with limited data. Following this, hardware limitations and applications give rise to the question how to efficiently take advantage of large pretrained models and reduce their complexity for downstream tasks. In this work, we study a challenging low resource conversational telephony speech corpus from the medical domain in Vietnamese and German. We show the benefits of using unsupervised techniques beyond simple fine-tuning of large pre-trained models, discuss how to adapt them to a practical telephony task including bandwidth transfer and investigate different data conditions for pre-training and fine-tuning. We outperform the project baselines by 22% relative using pretraining techniques. Further gains of 29% can be achieved by refinements of architecture and training and 6% by adding 0.8 h of in-domain adaptation data.  ( 2 min )

Modern machine learning models are opaque, and as a result there is a burgeoning academic subfield on methods that explain these models' behavior. However, what is the precise goal of providing such explanations, and how can we demonstrate that explanations achieve this goal? Some research argues that explanations should help teach a student (either human or machine) to simulate the model being explained, and that the quality of explanations can be measured by the simulation accuracy of students on unexplained examples. In this work, leveraging meta-learning techniques, we extend this idea to improve the quality of the explanations themselves, specifically by optimizing explanations such that student models more effectively learn to simulate the original model. We train models on three natural language processing and computer vision tasks, and find that students trained with explanations extracted with our framework are able to simulate the teacher significantly more effectively than ones produced with previous methods. Through human annotations and a user study, we further find that these learned explanations more closely align with how humans would explain the required decisions in these tasks. Our code is available at https://github.com/coderpat/learning-scaffold  ( 2 min )

We study the classical Network Revenue Management (NRM) problem with accept/reject decisions and $T$ IID arrivals. We consider a distributional form where each arrival must fall under a finite number of possible categories, each with a deterministic resource consumption vector, but a random value distributed continuously over an interval. We develop an online algorithm that achieves $O(\log^2 T)$ regret under this model, with no further assumptions. We develop another online algorithm that achieves an improved $O(\log T)$ regret, with only a second-order growth assumption. To our knowledge, these are the first results achieving logarithmic-level regret in a continuous-distribution NRM model without further "non-degeneracy" assumptions. Our results are achieved via new techniques including: a new method of bounding myopic regret, a "semi-fluid" relaxation of the offline allocation, and an improved bound on the "dual convergence".  ( 2 min )

Multivariate time series anomaly detection has been extensively studied under the semi-supervised setting, where a training dataset with all normal instances is required. However, preparing such a dataset is very laborious since each single data instance should be fully guaranteed to be normal. It is, therefore, desired to explore multivariate time series anomaly detection methods based on the dataset without any label knowledge. In this paper, we propose MTGFlow, an unsupervised anomaly detection approach for multivariate time series anomaly detection via dynamic graph and entity-aware normalizing flow, leaning only on a widely accepted hypothesis that abnormal instances exhibit sparse densities than the normal. However, the complex interdependencies among entities and the diverse inherent characteristics of each entity pose significant challenges on the density estimation, let alone to detect anomalies based on the estimated possibility distribution. To tackle these problems, we propose to learn the mutual and dynamic relations among entities via a graph structure learning model, which helps to model accurate distribution of multivariate time series. Moreover, taking account of distinct characteristics of the individual entities, an entity-aware normalizing flow is developed to describe each entity into a parameterized normal distribution, thereby producing fine-grained density estimation. Incorporating these two strategies, MTGFlow achieves superior anomaly detection performance. Experiments on five public datasets with seven baselines are conducted, MTGFlow outperforms the SOTA methods by up to 5.0 AUROC\%. Codes will be released at https://github.com/zqhang/Detecting-Multivariate-Time-Series-Anomalies-with-Zero-Known-Label.

Classification on smartphone-captured chest X-ray (CXR) photos to detect pathologies is challenging due to the projective transformation caused by the non-ideal camera position. Recently, various rectification methods have been proposed for different photo rectification tasks such as document photos, license plate photos, etc. Unfortunately, we found that none of them is suitable for CXR photos, due to their specific transformation type, image appearance, annotation type, etc. In this paper, we propose an innovative deep learning-based Projective Transformation Rectification Network (PTRN) to automatically rectify CXR photos by predicting the projective transformation matrix. To the best of our knowledge, it is the first work to predict the projective transformation matrix as the learning goal for photo rectification. Additionally, to avoid the expensive collection of natural data, synthetic CXR photos are generated under the consideration of natural perturbations, extra screens, etc. We evaluate the proposed approach in the CheXphoto smartphone-captured CXR photos classification competition hosted by the Stanford University Machine Learning Group, our approach won first place with a huge performance improvement (ours 0.850, second-best 0.762, in AUC). A deeper study demonstrates that the use of PTRN successfully achieves the classification performance on the spatially transformed CXR photos to the same level as on the high-quality digital CXR images, indicating PTRN can eliminate all negative impacts of projective transformation on the CXR photos.

Analogical reasoning is fundamental to human cognition and holds an important place in various fields. However, previous studies mainly focus on single-modal analogical reasoning and ignore taking advantage of structure knowledge. Notably, the research in cognitive psychology has demonstrated that information from multimodal sources always brings more powerful cognitive transfer than single modality sources. To this end, we introduce the new task of multimodal analogical reasoning over knowledge graphs, which requires multimodal reasoning ability with the help of background knowledge. Specifically, we construct a Multimodal Analogical Reasoning dataSet (MARS) and a multimodal knowledge graph MarKG. We evaluate with multimodal knowledge graph embedding and pre-trained Transformer baselines, illustrating the potential challenges of the proposed task. We further propose a novel model-agnostic Multimodal analogical reasoning framework with Transformer (MarT) motivated by the structure mapping theory, which can obtain better performance.

We study differentially private (DP) stochastic optimization (SO) with loss functions whose worst-case Lipschitz parameter over all data points may be extremely large. To date, the vast majority of work on DP SO assumes that the loss is uniformly Lipschitz continuous over data (i.e. stochastic gradients are uniformly bounded over all data points). While this assumption is convenient, it often leads to pessimistic excess risk bounds. In many practical problems, the worst-case Lipschitz parameter of the loss over all data points may be extremely large due to outliers. In such cases, the error bounds for DP SO, which scale with the worst-case Lipschitz parameter of the loss, are vacuous. To address these limitations, this work provides near-optimal excess risk bounds that do not depend on the uniform Lipschitz parameter of the loss. Building on a recent line of work [WXDX20, KLZ22], we assume that stochastic gradients have bounded $k$-th order moments for some $k \geq 2$. Compared with works on uniformly Lipschitz DP SO, our excess risk scales with the $k$-th moment bound instead of the uniform Lipschitz parameter of the loss, allowing for significantly faster rates in the presence of outliers and/or heavy-tailed data. For convex and strongly convex loss functions, we provide the first asymptotically optimal excess risk bounds (up to a logarithmic factor). In contrast to [WXDX20, KLZ22], our bounds do not require the loss function to be differentiable/smooth. We also devise an accelerated algorithm for smooth losses that runs in linear time and has excess risk that is tight in certain practical parameter regimes. Additionally, our work is the first to address non-convex non-uniformly Lipschitz loss functions satisfying the Proximal-PL inequality; this covers some practical machine learning models. Our Proximal-PL algorithm has near-optimal excess risk.

This paper presents a subsampling-task paradigm for data-driven task-specific experiment design (ED) and a novel method in populationwide supervised feature selection (FS). Optimal ED, the choice of sampling points under constraints of limited acquisition-time, arises in a wide variety of scientific and engineering contexts. However the continuous optimization used in classical approaches depend on a-priori parameter choices and challenging non-convex optimization landscapes. This paper proposes to replace this strategy with a subsampling-task paradigm, analogous to populationwide supervised FS. In particular, we introduce JOFSTO, which performs JOint Feature Selection and Task Optimization. JOFSTO jointly optimizes two coupled networks: one for feature scoring, which provides the ED, the other for execution of a downstream task or process. Unlike most FS problems, e.g. selecting protein expressions for classification, ED problems typically select from highly correlated globally informative candidates rather than seeking a small number of highly informative features among many uninformative features. JOFSTO's construction efficiently identifies potentially correlated, but effective subsets and returns a trained task network. We demonstrate the approach using parameter estimation and mapping problems in clinically-relevant applications in quantitative MRI and in hyperspectral imaging. Results from simulations and empirical data show the subsampling-task paradigm strongly outperforms classical ED, and within our paradigm, JOFSTO outperforms state-of-the-art supervised FS techniques. JOFSTO extends immediately to wider image-based ED problems and other scenarios where the design must be specified globally across large numbers of acquisitions. Code will be released.

Running machine learning inference on tiny devices, known as TinyML, is an emerging research area. This task requires generating inference code that uses memory frugally, a task that standard ML frameworks are ill-suited for. A deployment framework for TinyML must be a) parametric in the number representation to take advantage of the emerging representations like posits, b) carefully assign high-precision to a few tensors so that most tensors can be kept in low-precision while still maintaining model accuracy, and c) avoid memory fragmentation. We describe MinUn, the first TinyML framework that holistically addresses these issues to generate efficient code for ARM microcontrollers (e.g., Arduino Uno, Due and STM32H747) that outperforms the prior TinyML frameworks.

Classifier-free guided diffusion models have recently been shown to be highly effective at high-resolution image generation, and they have been widely used in large-scale diffusion frameworks including DALLE-2, Stable Diffusion and Imagen. However, a downside of classifier-free guided diffusion models is that they are computationally expensive at inference time since they require evaluating two diffusion models, a class-conditional model and an unconditional model, tens to hundreds of times. To deal with this limitation, we propose an approach to distilling classifier-free guided diffusion models into models that are fast to sample from: Given a pre-trained classifier-free guided model, we first learn a single model to match the output of the combined conditional and unconditional models, and then we progressively distill that model to a diffusion model that requires much fewer sampling steps. For standard diffusion models trained on the pixel-space, our approach is able to generate images visually comparable to that of the original model using as few as 4 sampling steps on ImageNet 64x64 and CIFAR-10, achieving FID/IS scores comparable to that of the original model while being up to 256 times faster to sample from. For diffusion models trained on the latent-space (e.g., Stable Diffusion), our approach is able to generate high-fidelity images using as few as 1 to 4 denoising steps, accelerating inference by at least 10-fold compared to existing methods on ImageNet 256x256 and LAION datasets. We further demonstrate the effectiveness of our approach on text-guided image editing and inpainting, where our distilled model is able to generate high-quality results using as few as 2-4 denoising steps.

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a collection of graph representation learning benchmarks, it is currently not well understood what aspects of a given model are probed by them. For example, to what extent do they test the ability of a model to leverage graph structure vs. node features? Here, we develop a principled approach to taxonomize benchmarking datasets according to a $\textit{sensitivity profile}$ that is based on how much GNN performance changes due to a collection of graph perturbations. Our data-driven analysis provides a deeper understanding of which benchmarking data characteristics are leveraged by GNNs. Consequently, our taxonomy can aid in selection and development of adequate graph benchmarks, and better informed evaluation of future GNN methods. Finally, our approach and implementation in $\texttt{GTaxoGym}$ package are extendable to multiple graph prediction task types and future datasets.

The exponentially growing model size drives the continued success of deep learning, but it brings prohibitive computation and memory cost. From the algorithm perspective, model sparsification and quantization have been studied to alleviate the problem. From the architecture perspective, hardware vendors provide Tensor cores for acceleration. However, it is very challenging to gain practical speedups from sparse, low-precision matrix operations on Tensor cores, because of the strict requirements for data layout and lack of support for efficiently manipulating the low-precision integers. We propose Magicube, a high-performance sparse-matrix library for low-precision integers on Tensor cores. Magicube supports SpMM and SDDMM, two major sparse operations in deep learning with mixed precision. Experimental results on an NVIDIA A100 GPU show that Magicube achieves on average 1.44x (up to 2.37x) speedup over the vendor-optimized library for sparse kernels, and 1.43x speedup over the state-of-the-art with a comparable accuracy for end-to-end sparse Transformer inference.

Node embedding methods map network nodes to low dimensional vectors that can be subsequently used in a variety of downstream prediction tasks. The popularity of these methods has grown significantly in recent years, yet, their robustness to perturbations of the input data is still poorly understood. In this paper, we assess the empirical robustness of node embedding models to random and adversarial poisoning attacks. Our systematic evaluation covers representative embedding methods based on Skip-Gram, matrix factorization, and deep neural networks. We compare edge addition, deletion and rewiring attacks computed using network properties as well as node labels. We also investigate the performance of popular node classification attack baselines that assume full knowledge of the node labels. We report qualitative results via embedding visualization and quantitative results in terms of downstream node classification and network reconstruction performances. We find that node classification results are impacted more than network reconstruction ones, that degree-based and label-based attacks are on average the most damaging and that label heterophily can strongly influence attack performance.

Transformers have achieved remarkable performance in widespread fields, including natural language processing, computer vision and graph mining. However, vanilla Transformer architectures have not yielded promising improvements in the Knowledge Graph (KG) representations, where the translational distance paradigm dominates this area. Note that vanilla Transformer architectures struggle to capture the intrinsically heterogeneous semantic and structural information of knowledge graphs. To this end, we propose a new variant of Transformer for knowledge graph representations dubbed Relphormer. Specifically, we introduce Triple2Seq which can dynamically sample contextualized sub-graph sequences as the input to alleviate the heterogeneity issue. We propose a novel structure-enhanced self-attention mechanism to encode the relational information and keep the globally semantic information among sub-graphs. Moreover, we propose masked knowledge modeling as a new paradigm for knowledge graph representation learning. We apply Relphormer to three tasks, namely, knowledge graph completion, KG-based question answering and KG-based recommendation for evaluation. Experimental results show that Relphormer can obtain better performance on benchmark datasets compared with baselines. Code is available in https://github.com/zjunlp/Relphormer.

The increasing reliance on ML models in high-stakes tasks has raised a major concern on fairness violations. Although there has been a surge of work that improves algorithmic fairness, most of them are under the assumption of an identical training and test distribution. In many real-world applications, however, such an assumption is often violated as previously trained fair models are often deployed in a different environment, and the fairness of such models has been observed to collapse. In this paper, we study how to transfer model fairness under distribution shifts, a widespread issue in practice. We conduct a fine-grained analysis of how the fair model is affected under different types of distribution shifts and find that domain shifts are more challenging than subpopulation shifts. Inspired by the success of self-training in transferring accuracy under domain shifts, we derive a sufficient condition for transferring group fairness. Guided by it, we propose a practical algorithm with a fair consistency regularization as the key component. A synthetic dataset benchmark, which covers all types of distribution shifts, is deployed for experimental verification of the theoretical findings. Experiments on synthetic and real datasets including image and tabular data demonstrate that our approach effectively transfers fairness and accuracy under various distribution shifts.

Accuracy and individual fairness are both crucial for trustworthy machine learning, but these two aspects are often incompatible with each other so that enhancing one aspect may sacrifice the other inevitably with side effects of true bias or false fairness. We propose in this paper a new fairness criterion, accurate fairness, to align individual fairness with accuracy. Informally, it requires the treatments of an individual and the individual's similar counterparts to conform to a uniform target, i.e., the ground truth of the individual. We prove that accurate fairness also implies typical group fairness criteria over a union of similar sub-populations. We then present a Siamese fairness in-processing approach to minimize the accuracy and fairness losses of a machine learning model under the accurate fairness constraints. To the best of our knowledge, this is the first time that a Siamese approach is adapted for bias mitigation. We also propose fairness confusion matrix-based metrics, fair-precision, fair-recall, and fair-F1 score, to quantify a trade-off between accuracy and individual fairness. Comparative case studies with popular fairness datasets show that our Siamese fairness approach can achieve on average 1.02%-8.78% higher individual fairness (in terms of fairness through awareness) and 8.38%-13.69% higher accuracy, as well as 10.09%-20.57% higher true fair rate, and 5.43%-10.01% higher fair-F1 score, than the state-of-the-art bias mitigation techniques. This demonstrates that our Siamese fairness approach can indeed improve individual fairness without trading accuracy. Finally, the accurate fairness criterion and Siamese fairness approach are applied to mitigate the possible service discrimination with a real Ctrip dataset, by on average fairly serving 112.33% more customers (specifically, 81.29% more customers in an accurately fair way) than baseline models.

Goal-conditioned reinforcement learning (GCRL) has a wide range of potential real-world applications, including manipulation and navigation problems in robotics. Especially in such robotics tasks, sample efficiency is of the utmost importance for GCRL since, by default, the agent is only rewarded when it reaches its goal. While several methods have been proposed to improve the sample efficiency of GCRL, one relatively under-studied approach is the design of neural architectures to support sample efficiency. In this work, we introduce a novel neural architecture for GCRL that achieves significantly better sample efficiency than the commonly-used monolithic network architecture. The key insight is that the optimal action-value function Q^*(s, a, g) must satisfy the triangle inequality in a specific sense. Furthermore, we introduce the metric residual network (MRN) that deliberately decomposes the action-value function Q(s,a,g) into the negated summation of a metric plus a residual asymmetric component. MRN provably approximates any optimal action-value function Q^*(s,a,g), thus making it a fitting neural architecture for GCRL. We conduct comprehensive experiments across 12 standard benchmark environments in GCRL. The empirical results demonstrate that MRN uniformly outperforms other state-of-the-art GCRL neural architectures in terms of sample efficiency.

In many sequential tasks, a model needs to remember relevant events from the distant past to make correct predictions. Unfortunately, a straightforward application of gradient based training requires intermediate computations to be stored for every element of a sequence. This requires to store prohibitively large intermediate data if a sequence consists of thousands or even millions elements, and as a result, makes learning of very long-term dependencies infeasible. However, the majority of sequence elements can usually be predicted by taking into account only temporally local information. On the other hand, predictions affected by long-term dependencies are sparse and characterized by high uncertainty given only local information. We propose MemUP, a new training method that allows to learn long-term dependencies without backpropagating gradients through the whole sequence at a time. This method can potentially be applied to any recurrent architecture. LSTM network trained with MemUP performs better or comparable to baselines while requiring to store less intermediate data.

The order/dimension of models derived on the basis of data is commonly restricted by the number of observations, or in the context of monitored systems, sensing nodes. This is particularly true for structural systems (e.g., civil or mechanical structures), which are typically high-dimensional in nature. In the scope of physics-informed machine learning, this paper proposes a framework -- termed Neural Modal ODEs -- to integrate physics-based modeling with deep learning for modeling the dynamics of monitored and high-dimensional engineered systems. Neural Ordinary Differential Equations -- Neural ODEs are exploited as the deep learning operator. In this initiating exploration, we restrict ourselves to linear or mildly nonlinear systems. We propose an architecture that couples a dynamic version of variational autoencoders with physics-informed Neural ODEs (Pi-Neural ODEs). An encoder, as a part of the autoencoder, learns the abstract mappings from the first few items of observational data to the initial values of the latent variables, which drive the learning of embedded dynamics via physics-informed Neural ODEs, imposing a modal model structure on that latent space. The decoder of the proposed model adopts the eigenmodes derived from an eigen-analysis applied to the linearized portion of a physics-based model: a process implicitly carrying the spatial relationship between degrees-of-freedom (DOFs). The framework is validated on a numerical example, and an experimental dataset of a scaled cable-stayed bridge, where the learned hybrid model is shown to outperform a purely physics-based approach to modeling. We further show the functionality of the proposed scheme within the context of virtual sensing, i.e., the recovery of generalized response quantities in unmeasured DOFs from spatially sparse data.

We consider the problem of creating assistants that can help agents solve new sequential decision problems, assuming the agent is not able to specify the reward function explicitly to the assistant. Instead of acting in place of the agent as in current automation-based approaches, we give the assistant an advisory role and keep the agent in the loop as the main decision maker. The difficulty is that we must account for potential biases of the agent which may cause it to seemingly irrationally reject advice. To do this we introduce a novel formalization of assistance that models these biases, allowing the assistant to infer and adapt to them. We then introduce a new method for planning the assistant's actions which can scale to large decision making problems. We show experimentally that our approach adapts to these agent biases, and results in higher cumulative reward for the agent than automation-based alternatives. Lastly, we show that an approach combining advice and automation outperforms advice alone at the cost of losing some safety guarantees.

Large convolutional neural networks (CNN) can be difficult to train in the differentially private (DP) regime, since the optimization algorithms require a computationally expensive operation, known as the per-sample gradient clipping. We propose an efficient and scalable implementation of this clipping on convolutional layers, termed as the mixed ghost clipping, that significantly eases the private training in terms of both time and space complexities, without affecting the accuracy. The improvement in efficiency is rigorously studied through the first complexity analysis for the mixed ghost clipping and existing DP training algorithms. Extensive experiments on vision classification tasks, with large ResNet, VGG, and Vision Transformers, demonstrate that DP training with mixed ghost clipping adds $1\sim 10\%$ memory overhead and $<2\times$ slowdown to the standard non-private training. Specifically, when training VGG19 on CIFAR10, the mixed ghost clipping is $3\times$ faster than state-of-the-art Opacus library with $18\times$ larger maximum batch size. To emphasize the significance of efficient DP training on convolutional layers, we achieve 96.7\% accuracy on CIFAR10 and 83.0\% on CIFAR100 at $\epsilon=1$ using BEiT, while the previous best results are 94.8\% and 67.4\%, respectively. We open-source a privacy engine (\url{https://github.com/woodyx218/private_vision}) that implements DP training of CNN with a few lines of code.

Quantum machine learning is a rapidly evolving field of research that could facilitate important applications for quantum computing and also significantly impact data-driven sciences. In our work, based on various arguments from complexity theory and physics, we demonstrate that a single Kerr mode can provide some "quantum enhancements" when dealing with kernel-based methods. Using kernel properties, neural tangent kernel theory, first-order perturbation theory of the Kerr non-linearity, and non-perturbative numerical simulations, we show that quantum enhancements could happen in terms of convergence time and generalization error. Furthermore, we make explicit indications on how higher-dimensional input data could be considered. Finally, we propose an experimental protocol, that we call \emph{quantum Kerr learning}, based on circuit QED.

Graph Neural Networks (GNNs) have been predominant for graph learning tasks; however, recent studies showed that a well-known graph algorithm, Label Propagation (LP), combined with a shallow neural network can achieve comparable performance to GNNs in semi-supervised node classification on graphs with high homophily. In this paper, we show that this approach falls short on graphs with low homophily, where nodes often connect to the nodes of the opposite classes. To overcome this, we carefully design a combination of a base predictor with LP algorithm that enjoys a closed-form solution as well as convergence guarantees. Our algorithm first learns the class compatibility matrix and then aggregates label predictions using LP algorithm weighted by class compatibilities. On a wide variety of benchmarks, we show that our approach achieves the leading performance on graphs with various levels of homophily. Meanwhile, it has orders of magnitude fewer parameters and requires less execution time. Empirical evaluations demonstrate that simple adaptations of LP can be competitive in semi-supervised node classification in both homophily and heterophily regimes.

Recent deep learning models are difficult to train using a large batch size, because commodity machines may not have enough memory to accommodate both the model and a large data batch size. The batch size is one of the hyper-parameters used in the training model, and it is dependent on and is limited by the target machine memory capacity because the batch size can only fit into the remaining memory after the model is uploaded. Moreover, the data item size is also an important factor because if each data item size is larger then the batch size that can fit into the remaining memory becomes smaller. This paper proposes a framework called Micro-Batch Streaming (MBS) to address this problem. This method helps deep learning models to train by providing a batch streaming method that splits a batch into a size that can fit in the remaining memory and streams them sequentially. A loss normalization algorithm based on the gradient accumulation is used to maintain the performance. The purpose of our method is to allow deep learning models to train using larger batch sizes that exceed the memory capacity of a system without increasing the memory size or using multiple devices (GPUs).

Partial label learning (PLL) is an important problem that allows each training example to be labeled with a coarse candidate set, which well suits many real-world data annotation scenarios with label ambiguity. Despite the promise, the performance of PLL often lags behind the supervised counterpart. In this work, we bridge the gap by addressing two key research challenges in PLL -- representation learning and label disambiguation -- in one coherent framework. Specifically, our proposed framework PiCO consists of a contrastive learning module along with a novel class prototype-based label disambiguation algorithm. PiCO produces closely aligned representations for examples from the same classes and facilitates label disambiguation. Theoretically, we show that these two components are mutually beneficial, and can be rigorously justified from an expectation-maximization (EM) algorithm perspective. Moreover, we study a challenging yet practical noisy partial label learning setup, where the ground-truth may not be included in the candidate set. To remedy this problem, we present an extension PiCO+ that performs distance-based clean sample selection and learns robust classifiers by a semi-supervised contrastive learning algorithm. Extensive experiments demonstrate that our proposed methods significantly outperform the current state-of-the-art approaches in standard and noisy PLL tasks and even achieve comparable results to fully supervised learning.

Graph Neural Networks (GNNs) are powerful tools for graph representation learning. Despite their rapid development, GNNs also face some challenges, such as over-fitting, over-smoothing, and non-robustness. Previous works indicate that these problems can be alleviated by random dropping methods, which integrate augmented data into models by randomly masking parts of the input. However, some open problems of random dropping on GNNs remain to be solved. First, it is challenging to find a universal method that are suitable for all cases considering the divergence of different datasets and models. Second, augmented data introduced to GNNs causes the incomplete coverage of parameters and unstable training process. Third, there is no theoretical analysis on the effectiveness of random dropping methods on GNNs. In this paper, we propose a novel random dropping method called DropMessage, which performs dropping operations directly on the propagated messages during the message-passing process. More importantly, we find that DropMessage provides a unified framework for most existing random dropping methods, based on which we give theoretical analysis of their effectiveness. Furthermore, we elaborate the superiority of DropMessage: it stabilizes the training process by reducing sample variance; it keeps information diversity from the perspective of information theory, enabling it become a theoretical upper bound of other methods. To evaluate our proposed method, we conduct experiments that aims for multiple tasks on five public datasets and two industrial datasets with various backbone models. The experimental results show that DropMessage has the advantages of both effectiveness and generalization, and can significantly alleviate the problems mentioned above.

Learning multi-agent dynamics is a core AI problem with broad applications in robotics and autonomous driving. While most existing works focus on deterministic prediction, producing probabilistic forecasts to quantify uncertainty and assess risks is critical for downstream decision-making tasks such as motion planning and collision avoidance. Multi-agent dynamics often contains internal symmetry. By leveraging symmetry, specifically rotation equivariance, we can improve not only the prediction accuracy but also uncertainty calibration. We introduce Energy Score, a proper scoring rule, to evaluate probabilistic predictions. We propose a novel deep dynamics model, Probabilistic Equivariant Continuous COnvolution (PECCO) for probabilistic prediction of multi-agent trajectories. PECCO extends equivariant continuous convolution to model the joint velocity distribution of multiple agents. It uses dynamics integration to propagate the uncertainty from velocity to position. On both synthetic and real-world datasets, PECCO shows significant improvements in accuracy and calibration compared to non-equivariant baselines.

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

We consider estimation under model misspecification where there is a model mismatch between the underlying system, which generates the data, and the model used during estimation. We propose a model misspecification framework which enables a joint treatment of the model misspecification types of having fake features as well as incorrect covariance assumptions on the unknowns and the noise. We present a decomposition of the output error into components that relate to different subsets of the model parameters corresponding to underlying, fake and missing features. Here, fake features are features which are included in the model but are not present in the underlying system. Under this framework, we characterize the estimation performance and reveal trade-offs between the number of samples, number of fake features, and the possibly incorrect noise level assumption. In contrast to existing work focusing on incorrect covariance assumptions or missing features, fake features is a central component of our framework. Our results show that fake features can significantly improve the estimation performance, even though they are not correlated with the features in the underlying system. In particular, we show that the estimation error can be decreased by including more fake features in the model, even to the point where the model is overparametrized, i.e., the model contains more unknowns than observations.

The click-through rate (CTR) prediction task is to predict whether a user will click on the recommended item. As mind-boggling amounts of data are produced online daily, accelerating CTR prediction model training is critical to ensuring an up-to-date model and reducing the training cost. One approach to increase the training speed is to apply large batch training. However, as shown in computer vision and natural language processing tasks, training with a large batch easily suffers from the loss of accuracy. Our experiments show that previous scaling rules fail in the training of CTR prediction neural networks. To tackle this problem, we first theoretically show that different frequencies of ids make it challenging to scale hyperparameters when scaling the batch size. To stabilize the training process in a large batch size setting, we develop the adaptive Column-wise Clipping (CowClip). It enables an easy and effective scaling rule for the embeddings, which keeps the learning rate unchanged and scales the L2 loss. We conduct extensive experiments with four CTR prediction networks on two real-world datasets and successfully scaled 128 times the original batch size without accuracy loss. In particular, for CTR prediction model DeepFM training on the Criteo dataset, our optimization framework enlarges the batch size from 1K to 128K with over 0.1% AUC improvement and reduces training time from 12 hours to 10 minutes on a single V100 GPU. Our code locates at https://github.com/bytedance/LargeBatchCTR.

A key component of a quantum machine learning model operating on classical inputs is the design of an embedding circuit mapping inputs to a quantum state. This paper studies a transfer learning setting in which classical-to-quantum embedding is carried out by an arbitrary parametric quantum circuit that is pre-trained based on data from a source task. At run time, a binary quantum classifier of the embedding is optimized based on data from the target task of interest. The average excess risk, i.e., the optimality gap, of the resulting classifier depends on how (dis)similar the source and target tasks are. We introduce a new measure of (dis)similarity between the binary quantum classification tasks via the trace distances. An upper bound on the optimality gap is derived in terms of the proposed task (dis)similarity measure, two R$\'e$nyi mutual information terms between classical input and quantum embedding under source and target tasks, as well as a measure of complexity of the combined space of quantum embeddings and classifiers under the source task. The theoretical results are validated on a simple binary classification example.

A surprising phenomenon in modern machine learning is the ability of a highly overparameterized model to generalize well (small error on the test data) even when it is trained to memorize the training data (zero error on the training data). This has led to an arms race towards increasingly overparameterized models (c.f., deep learning). In this paper, we study an underexplored hidden cost of overparameterization: the fact that overparameterized models may be more vulnerable to privacy attacks, in particular the membership inference attack that predicts the (potentially sensitive) examples used to train a model. We significantly extend the relatively few empirical results on this problem by theoretically proving for an overparameterized linear regression model in the Gaussian data setting that membership inference vulnerability increases with the number of parameters. Moreover, a range of empirical studies indicates that more complex, nonlinear models exhibit the same behavior. Finally, we extend our analysis towards ridge-regularized linear regression and show in the Gaussian data setting that increased regularization also increases membership inference vulnerability in the overparameterized regime.

As facial recognition systems are deployed more widely, scholars and activists have studied their biases and harms. Audits are commonly used to accomplish this and compare the algorithmic facial recognition systems' performance against datasets with various metadata labels about the subjects of the images. Seminal works have found discrepancies in performance by gender expression, age, perceived race, skin type, etc. These studies and audits often examine algorithms which fall into two categories: academic models or commercial models. We present a detailed comparison between academic and commercial face detection systems, specifically examining robustness to noise. We find that state-of-the-art academic face detection models exhibit demographic disparities in their noise robustness, specifically by having statistically significant decreased performance on older individuals and those who present their gender in a masculine manner. When we compare the size of these disparities to that of commercial models, we conclude that commercial models - in contrast to their relatively larger development budget and industry-level fairness commitments - are always as biased or more biased than an academic model.

The recent success and proliferation of machine learning and deep learning have provided powerful tools, which are also utilized for encrypted traffic analysis, classification, and threat detection in computer networks. These methods, neural networks in particular, are often complex and require a huge corpus of training data. Therefore, this paper focuses on collecting a large up-to-date dataset with almost 200 fine-grained service labels and 140 million network flows extended with packet-level metadata. The number of flows is three orders of magnitude higher than in other existing public labeled datasets of encrypted traffic. The number of service labels, which is important to make the problem hard and realistic, is four times higher than in the public dataset with the most class labels. The published dataset is intended as a benchmark for identifying services in encrypted traffic. Service identification can be further extended with the task of "rejecting" unknown services, i.e., the traffic not seen during the training phase. Neural networks offer superior performance for tackling this more challenging problem. To showcase the dataset's usefulness, we implemented a neural network with a multi-modal architecture, which is the state-of-the-art approach, and achieved 97.04% classification accuracy and detected 91.94% of unknown services with 5% false positive rate.

Change point estimation is often formulated as a search for the maximum of a gain function describing improved fits when segmenting the data. Searching through all candidates requires $O(n)$ evaluations of the gain function for an interval with $n$ observations. If each evaluation is computationally demanding (e.g. in high-dimensional models), this can become infeasible. Instead, we propose optimistic search methods with $O(\log n)$ evaluations exploiting specific structure of the gain function. Towards solid understanding of our strategy, we investigate in detail the $p$-dimensional Gaussian changing means setup, including high-dimensional scenarios. For some of our proposals, we prove asymptotic minimax optimality for detecting change points and derive their asymptotic localization rate. These rates (up to a possible log factor) are optimal for the univariate and multivariate scenarios, and are by far the fastest in the literature under the weakest possible detection condition on the signal-to-noise ratio in the high-dimensional scenario. Computationally, our proposed methodology has the worst case complexity of $O(np)$, which can be improved to be sublinear in $n$ if some a-priori knowledge on the length of the shortest segment is available. Our search strategies generalize far beyond the theoretically analyzed setup. We illustrate, as an example, massive computational speedup in change point detection for high-dimensional Gaussian graphical models.

Machine learning models are often trained on sensitive and proprietary datasets. Yet what -- and under which conditions -- a model leaks about its dataset, is not well understood. Most previous works study the leakage of information about an individual record. Yet in many situations, global dataset information such as its underlying distribution, e.g. $k$-way marginals or correlations are similarly sensitive or secret. We here explore for the first time whether a model leaks information about the correlations between the input variables of its training dataset, something we name correlation inference attack. We first propose a model-less attack, showing how an attacker can exploit the spherical parametrization of correlation matrices to make an informed guess based on the correlations between the input variables and the target variable alone. Second, we propose a model-based attack, showing how an attacker can exploit black-box access to the model to infer the correlations using shadow models trained on synthetic datasets. Our synthetic data generation approach combines Gaussian copula-based generative modeling with a carefully adapted procedure for sampling correlation matrices under constraints. Third, we evaluate our model-based attack against Logistic Regression and Multilayer Perceptron models and show it to strongly outperform the model-less attack on three real-world tabular datasets, indicating that the models leak information about the correlations. We also propose a novel correlation inference-based attribute inference attack (CI-AIA), and show it to obtain state-of-the-art performance. Taken together, our results show how attackers can use the model to extract information about the dataset distribution, and use it to improve their prior on sensitive attributes of individual records.

Graph neural networks (GNNs) have been increasingly deployed in various applications that involve learning on non-Euclidean data. However, recent studies show that GNNs are vulnerable to graph adversarial attacks. Although there are several defense methods to improve GNN robustness by eliminating adversarial components, they may also impair the underlying clean graph structure that contributes to GNN training. In addition, few of those defense models can scale to large graphs due to their high computational complexity and memory usage. In this paper, we propose GARNET, a scalable spectral method to boost the adversarial robustness of GNN models. GARNET first leverages weighted spectral embedding to construct a base graph, which is not only resistant to adversarial attacks but also contains critical (clean) graph structure for GNN training. Next, GARNET further refines the base graph by pruning additional uncritical edges based on probabilistic graphical model. GARNET has been evaluated on various datasets, including a large graph with millions of nodes. Our extensive experiment results show that GARNET achieves adversarial accuracy improvement and runtime speedup over state-of-the-art GNN (defense) models by up to 13.27% and 14.7x, respectively.

Neural networks require careful weight initialization to prevent signals from exploding or vanishing. Existing initialization schemes solve this problem in specific cases by assuming that the network has a certain activation function or topology. It is difficult to derive such weight initialization strategies, and modern architectures therefore often use these same initialization schemes even though their assumptions do not hold. This paper introduces AutoInit, a weight initialization algorithm that automatically adapts to different neural network architectures. By analytically tracking the mean and variance of signals as they propagate through the network, AutoInit appropriately scales the weights at each layer to avoid exploding or vanishing signals. Experiments demonstrate that AutoInit improves performance of convolutional, residual, and transformer networks across a range of activation function, dropout, weight decay, learning rate, and normalizer settings, and does so more reliably than data-dependent initialization methods. This flexibility allows AutoInit to initialize models for everything from small tabular tasks to large datasets such as ImageNet. Such generality turns out particularly useful in neural architecture search and in activation function discovery. In these settings, AutoInit initializes each candidate appropriately, making performance evaluations more accurate. AutoInit thus serves as an automatic configuration tool that makes design of new neural network architectures more robust. The AutoInit package provides a wrapper around TensorFlow models and is available at https://github.com/cognizant-ai-labs/autoinit.

Federated learning (FL) collaboratively trains a shared global model depending on multiple local clients, while keeping the training data decentralized in order to preserve data privacy. However, standard FL methods ignore the noisy client issue, which may harm the overall performance of the shared model. We first investigate critical issue caused by noisy clients in FL and quantify the negative impact of the noisy clients in terms of the representations learned by different layers. We have the following two key observations: (1) the noisy clients can severely impact the convergence and performance of the global model in FL, and (2) the noisy clients can induce greater bias in the deeper layers than the former layers of the global model. Based on the above observations, we propose Fed-NCL, a framework that conducts robust federated learning with noisy clients. Specifically, Fed-NCL first identifies the noisy clients through well estimating the data quality and model divergence. Then robust layer-wise aggregation is proposed to adaptively aggregate the local models of each client to deal with the data heterogeneity caused by the noisy clients. We further perform the label correction on the noisy clients to improve the generalization of the global model. Experimental results on various datasets demonstrate that our algorithm boosts the performances of different state-of-the-art systems with noisy clients. Our code is available on https://github.com/TKH666/Fed-NCL

There are many applications that benefit from computing the exact divergence between 2 discrete probability measures, including machine learning. Unfortunately, in the absence of any assumptions on the structure or independencies within these distributions, computing the divergence between them is an intractable problem in high dimensions. We show that we are able to compute a wide family of functionals and divergences, such as the alpha-beta divergence, between two decomposable models, i.e. chordal Markov networks, in time exponential to the treewidth of these models. The alpha-beta divergence is a family of divergences that include popular divergences such as the Kullback-Leibler divergence, the Hellinger distance, and the chi-squared divergence. Thus, we can accurately compute the exact values of any of this broad class of divergences to the extent to which we can accurately model the two distributions using decomposable models.

Interpretability is a pressing issue for machine learning. Common approaches to interpretable machine learning constrain interactions between features of the input, rendering the effects of those features on a model's output comprehensible but at the expense of model complexity. We approach interpretability from a new angle: constrain the information about the features without restricting the complexity of the model. Borrowing from information theory, we use the Distributed Information Bottleneck to find optimal compressions of each feature that maximally preserve information about the output. The learned information allocation, by feature and by feature value, provides rich opportunities for interpretation, particularly in problems with many features and complex feature interactions. The central object of analysis is not a single trained model, but rather a spectrum of models serving as approximations that leverage variable amounts of information about the inputs. Information is allocated to features by their relevance to the output, thereby solving the problem of feature selection by constructing a learned continuum of feature inclusion-to-exclusion. The optimal compression of each feature -- at every stage of approximation -- allows fine-grained inspection of the distinctions among feature values that are most impactful for prediction. We develop a framework for extracting insight from the spectrum of approximate models and demonstrate its utility on a range of tabular datasets.

We study learning contextual MDPs using a function approximation for both the rewards and the dynamics. We consider both the case that the dynamics dependent or independent of the context. For both models we derive polynomial sample and time complexity (assuming an efficient ERM oracle). Our methodology gives a general reduction from learning contextual MDP to supervised learning.

Safe reinforcement learning (RL) with assured satisfaction of hard state constraints during training has recently received a lot of attention. Safety filters, e.g., based on control barrier functions (CBFs), provide a promising way for safe RL via modifying the unsafe actions of an RL agent on the fly. Existing safety filter-based approaches typically involve learning of uncertain dynamics and quantifying the learned model error, which leads to conservative filters before a large amount of data is collected to learn a good model, thereby preventing efficient exploration. This paper presents a method for safe and efficient model-free RL using disturbance observers (DOBs) and control barrier functions (CBFs). Unlike most existing safe RL methods that deal with hard state constraints, our method does not involve model learning, and leverages DOBs to accurately estimate the pointwise value of the uncertainty, which is then incorporated into a robust CBF condition to generate safe actions. The DOB-based CBF can be used as a safety filter with any model-free RL algorithms by minimally modifying the actions of an RL agent whenever necessary to ensure safety throughout the learning process. Simulation results on a unicycle and a 2D quadrotor demonstrate that the proposed method outperforms a state-of-the-art safe RL algorithm using CBFs and Gaussian processes-based model learning, in terms of safety violation rate, and sample and computational efficiency.

The time-varying quadratic miniaturization (TVQM) problem, as a hotspot currently, urgently demands a more reliable and faster--solving model. To this end, a novel adaptive coefficient constructs framework is presented and realized to improve the performance of the solution model, leading to the adaptive zeroing-type neural dynamics (AZTND) model. Then the AZTND model is applied to solve the TVQM problem. The adaptive coefficients can adjust the step size of the model online so that the solution model converges faster. At the same time, the integration term develops to enhance the robustness of the model in a perturbed environment. Experiments demonstrate that the proposed model shows faster convergence and more reliable robustness than existing approaches. Finally, the AZTND model is applied in a target tracking scheme, proving the practicality of our proposed model.

For basic machine learning problems, expected error is used to evaluate model performance. Since the distribution of data is usually unknown, we can make simple hypothesis that the data are sampled independently and identically distributed (i.i.d.) and the mean value of loss function is used as the empirical risk by Law of Large Numbers (LLN). This is known as the Monte Carlo method. However, when LLN is not applicable, such as imbalanced data problems, empirical risk will cause overfitting and might decrease robustness and generalization ability. Inspired by the framework of nonlinear expectation theory, we substitute the mean value of loss function with the maximum value of subgroup mean loss. We call it nonlinear Monte Carlo method. In order to use numerical method of optimization, we linearize and smooth the functional of maximum empirical risk and get the descent direction via quadratic programming. With the proposed method, we achieve better performance than SOTA backbone models with less training steps, and more robustness for basic regression and imbalanced classification tasks.

Variational autoencoders employ an amortized inference model to approximate the posterior of latent variables. However, such amortized variational inference faces two challenges: (1) the limited posterior expressiveness of fully-factorized Gaussian assumption and (2) the amortization error of the inference model. We present a novel approach that addresses both challenges. First, we focus on ReLU networks with Gaussian output and illustrate their connection to probabilistic PCA. Building on this observation, we derive an iterative algorithm that finds the mode of the posterior and apply full-covariance Gaussian posterior approximation centered on the mode. Subsequently, we present a general framework named Variational Laplace Autoencoders (VLAEs) for training deep generative models. Based on the Laplace approximation of the latent variable posterior, VLAEs enhance the expressiveness of the posterior while reducing the amortization error. Empirical results on MNIST, Omniglot, Fashion-MNIST, SVHN and CIFAR10 show that the proposed approach significantly outperforms other recent amortized or iterative methods on the ReLU networks.

A key barrier to using reinforcement learning (RL) in many real-world applications is the requirement of a large number of system interactions to learn a good control policy. Off-policy and Offline RL methods have been proposed to reduce the number of interactions with the physical environment by learning control policies from historical data. However, their performances suffer from the lack of exploration and the distributional shifts in trajectories once controllers are updated. Moreover, most RL methods require that all states are directly observed, which is difficult to be attained in many settings. To overcome these challenges, we propose a trajectory generation algorithm, which adaptively generates new trajectories as if the system is being operated and explored under the updated control policies. Motivated by the fundamental lemma for linear systems, assuming sufficient excitation, we generate trajectories from linear combinations of historical trajectories. For linear feedback control, we prove that the algorithm generates trajectories with the exact distribution as if they are sampled from the real system using the updated control policy. In particular, the algorithm extends to systems where the states are not directly observed. Experiments show that the proposed method significantly reduces the number of sampled data needed for RL algorithms.

Graph neural networks for heterogeneous graph embedding is to project nodes into a low-dimensional space by exploring the heterogeneity and semantics of the heterogeneous graph. However, on the one hand, most of existing heterogeneous graph embedding methods either insufficiently model the local structure under specific semantic, or neglect the heterogeneity when aggregating information from it. On the other hand, representations from multiple semantics are not comprehensively integrated to obtain versatile node embeddings. To address the problem, we propose a Heterogeneous Graph Neural Network with Multi-View Representation Learning (named MV-HetGNN) for heterogeneous graph embedding by introducing the idea of multi-view representation learning. The proposed model consists of node feature transformation, view-specific ego graph encoding and auto multi-view fusion to thoroughly learn complex structural and semantic information for generating comprehensive node representations. Extensive experiments on three real-world heterogeneous graph datasets show that the proposed MV-HetGNN model consistently outperforms all the state-of-the-art GNN baselines in various downstream tasks, e.g., node classification, node clustering, and link prediction.

To rigorously certify the robustness of neural networks to adversarial perturbations, most state-of-the-art techniques rely on a triangle-shaped linear programming (LP) relaxation of the ReLU activation. While the LP relaxation is exact for a single neuron, recent results suggest that it faces an inherent "convex relaxation barrier" as additional activations are added, and as the attack budget is increased. In this paper, we propose a nonconvex relaxation for the ReLU relaxation, based on a low-rank restriction of a semidefinite programming (SDP) relaxation. We show that the nonconvex relaxation has a similar complexity to the LP relaxation, but enjoys improved tightness that is comparable to the much more expensive SDP relaxation. Despite nonconvexity, we prove that the verification problem satisfies constraint qualification, and therefore a Riemannian staircase approach is guaranteed to compute a near-globally optimal solution in polynomial time. Our experiments provide evidence that our nonconvex relaxation almost completely overcome the "convex relaxation barrier" faced by the LP relaxation.

We study a multi-agent reinforcement learning (MARL) problem where the agents interact over a given network. The goal of the agents is to cooperatively maximize the average of their entropy-regularized long-term rewards. To overcome the curse of dimensionality and to reduce communication, we propose a Localized Policy Iteration (LPI) algorithm that provably learns a near-globally-optimal policy using only local information. In particular, we show that, despite restricting each agent's attention to only its $\kappa$-hop neighborhood, the agents are able to learn a policy with an optimality gap that decays polynomially in $\kappa$. In addition, we show the finite-sample convergence of LPI to the global optimal policy, which explicitly captures the trade-off between optimality and computational complexity in choosing $\kappa$. Numerical simulations demonstrate the effectiveness of LPI.

Generative models have shown great promise in synthesizing photorealistic 3D objects, but they require large amounts of training data. We introduce SinGRAF, a 3D-aware generative model that is trained with a few input images of a single scene. Once trained, SinGRAF generates different realizations of this 3D scene that preserve the appearance of the input while varying scene layout. For this purpose, we build on recent progress in 3D GAN architectures and introduce a novel progressive-scale patch discrimination approach during training. With several experiments, we demonstrate that the results produced by SinGRAF outperform the closest related works in both quality and diversity by a large margin.

The increasing complexity of gameplay mechanisms in modern video games is leading to the emergence of a wider range of ways to play games. The variety of possible play-styles needs to be anticipated by designers, through automated tests. Reinforcement Learning is a promising answer to the need of automating video game testing. To that effect one needs to train an agent to play the game, while ensuring this agent will generate the same play-styles as the players in order to give meaningful feedback to the designers. We present CARMI: a Configurable Agent with Relative Metrics as Input. An agent able to emulate the players play-styles, even on previously unseen levels. Unlike current methods it does not rely on having full trajectories, but only summary data. Moreover it only requires little human data, thus compatible with the constraints of modern video game production. This novel agent could be used to investigate behaviors and balancing during the production of a video game with a realistic amount of training time.

Embedded and IoT devices, largely powered by microcontroller units (MCUs), could be made more intelligent by leveraging on-device deep learning. One of the main challenges of neural network inference on an MCU is the extremely limited amount of read-write on-chip memory (SRAM, < 512 kB). SRAM is consumed by the neural network layer (operator) input and output buffers, which, traditionally, must be in memory (materialised) for an operator to execute. We discuss a novel execution paradigm for microcontroller deep learning, which modifies the execution of neural networks to avoid materialising full buffers in memory, drastically reducing SRAM usage with no computation overhead. This is achieved by exploiting the properties of operators, which can consume/produce a fraction of their input/output at a time. We describe a partial execution compiler, Pex, which produces memory-efficient execution schedules automatically by identifying subgraphs of operators whose execution can be split along the feature ("channel") dimension. Memory usage is reduced further by targeting memory bottlenecks with structured pruning, leading to the co-design of the network architecture and its execution schedule. Our evaluation of image and audio classification models: (a) establishes state-of-the-art performance in low SRAM usage regimes for considered tasks with up to +2.9% accuracy increase; (b) finds that a 4x memory reduction is possible by applying partial execution alone, or up to 10.5x when using the compiler-pruning co-design, while maintaining the classification accuracy compared to prior work; (c) uses the recovered SRAM to process higher resolution inputs instead, increasing accuracy by up to +3.9% on Visual Wake Words.

Inference from large autoregressive models like Transformers is slow - decoding K tokens takes K serial runs of the model. In this work we introduce speculative decoding - an algorithm to sample from autoregressive models faster without any changes to the outputs, by computing several tokens in parallel. At the heart of our approach lie the observations that (1) hard language-modeling tasks often include easier subtasks that can be approximated well by more efficient models, and (2) using speculative execution and a novel sampling method, we can make exact decoding from the large models faster, by running them in parallel on the outputs of the approximation models, potentially generating several tokens concurrently, and without changing the distribution. Our method supports existing off-the-shelf models without retraining or architecture changes. We demonstrate it on T5-XXL and show a 2X-3X acceleration compared to the standard T5X implementation, with identical outputs.

While monocular depth estimation (MDE) is an important problem in computer vision, it is difficult due to the ambiguity that results from the compression of a 3D scene into only 2 dimensions. It is common practice in the field to treat it as simple image-to-image translation, without consideration for the semantics of the scene and the objects within it. In contrast, humans and animals have been shown to use higher-level information to solve MDE: prior knowledge of the nature of the objects in the scene, their positions and likely configurations relative to one another, and their apparent sizes have all been shown to help resolve this ambiguity. In this paper, we present a novel method to enhance MDE performance by encouraging use of known-useful information about the semantics of objects and inter-object relationships within a scene. Our novel ObjCAViT module sources world-knowledge from language models and learns inter-object relationships in the context of the MDE problem using transformer attention, incorporating apparent size information. Our method produces highly accurate depth maps, and we obtain competitive results on the NYUv2 and KITTI datasets. Our ablation experiments show that the use of language and cross-attention within the ObjCAViT module increases performance. Code is released at https://github.com/DylanAuty/ObjCAViT.

Pretrained transformer models have achieved state-of-the-art results in many tasks and benchmarks recently. Many state-of-the-art Language Models (LMs), however, do not scale well above the threshold of 512 input tokens. In specialized domains though (such as legal, scientific or biomedical), models often need to process very long text (sometimes well above 10000 tokens). Even though many efficient transformers have been proposed (such as Longformer, BigBird or FNet), so far, only very few such efficient models are available for specialized domains. Additionally, since the pretraining process is extremely costly in general - but even more so as the sequence length increases - it is often only in reach of large research labs. One way of making pretraining cheaper is the Replaced Token Detection (RTD) task, by providing more signal during training, since the loss can be computed over all tokens. In this work, we train Longformer models with the efficient RTD task on legal data to showcase that pretraining efficient LMs is possible using much less compute. We evaluate the trained models on challenging summarization tasks requiring the model to summarize long texts to show to what extent the models can achieve good performance on downstream tasks. We find that both the small and base models outperform their baselines on the in-domain BillSum and out-of-domain PubMed tasks in their respective parameter range. We publish our code and models for research purposes.

This paper presents a compact, matrix-based representation of neural networks in a self-contained tutorial fashion. Specifically, we develop neural networks as a composition of several vector-valued functions. Although neural networks are well-understood pictorially in terms of interconnected neurons, neural networks are mathematical nonlinear functions constructed by composing several vector-valued functions. Using basic results from linear algebra, we represent a neural network as an alternating sequence of linear maps and scalar nonlinear functions, also known as activation functions. The training of neural networks requires the minimization of a cost function, which in turn requires the computation of a gradient. Using basic multivariable calculus results, the cost gradient is also shown to be a function composed of a sequence of linear maps and nonlinear functions. In addition to the analytical gradient computation, we consider two gradient-free training methods and compare the three training methods in terms of convergence rate and prediction accuracy.

Multi-task learning (MTL) aims to improve the performance of multiple related prediction tasks by leveraging useful information from them. Due to their flexibility and ability to reduce unknown coefficients substantially, the task-clustering-based MTL approaches have attracted considerable attention. Motivated by the idea of semisoft clustering of data, we propose a semisoft task clustering approach, which can simultaneously reveal the task cluster structure for both pure and mixed tasks as well as select the relevant features. The main assumption behind our approach is that each cluster has some pure tasks, and each mixed task can be represented by a linear combination of pure tasks in different clusters. To solve the resulting non-convex constrained optimization problem, we design an efficient three-step algorithm. The experimental results based on synthetic and real-world datasets validate the effectiveness and efficiency of the proposed approach. Finally, we extend the proposed approach to a robust task clustering problem.

We consider the nonstochastic multi-agent multi-armed bandit problem with agents collaborating via a communication network with delays. We show a lower bound for individual regret of all agents. We show that with suitable regularizers and communication protocols, a collaborative multi-agent \emph{follow-the-regularized-leader} (FTRL) algorithm has an individual regret upper bound that matches the lower bound up to a constant factor when the number of arms is large enough relative to degrees of agents in the communication graph. We also show that an FTRL algorithm with a suitable regularizer is regret optimal with respect to the scaling with the edge-delay parameter. We present numerical experiments validating our theoretical results and demonstrate cases when our algorithms outperform previously proposed algorithms.

Echo State Networks (ESN) are a type of Recurrent Neural Networks that yields promising results in representing time series and nonlinear dynamic systems. Although they are equipped with a very efficient training procedure, Reservoir Computing strategies, such as the ESN, require the use of high order networks, i.e. large number of layers, resulting in number of states that is magnitudes higher than the number of model inputs and outputs. This not only makes the computation of a time step more costly, but also may pose robustness issues when applying ESNs to problems such as Model Predictive Control (MPC) and other optimal control problems. One such way to circumvent this is through Model Order Reduction strategies such as the Proper Orthogonal Decomposition (POD) and its variants (POD-DEIM), whereby we find an equivalent lower order representation to an already trained high dimension ESN. The objective of this work is to investigate and analyze the performance of POD methods in Echo State Networks, evaluating their effectiveness. To this end, we evaluate the Memory Capacity (MC) of the POD-reduced network in comparison to the original (full order) ENS. We also perform experiments on two different numerical case studies: a NARMA10 difference equation and an oil platform containing two wells and one riser. The results show that there is little loss of performance comparing the original ESN to a POD-reduced counterpart, and also that the performance of a POD-reduced ESN tend to be superior to a normal ESN of the same size. Also we attain speedups of around $80\%$ in comparison to the original ESN.

The feasibility of using reinforcement learning for airfoil shape optimization is explored. Deep Q-Network (DQN) is used over Markov's decision process to find the optimal shape by learning the best changes to the initial shape for achieving the required goal. The airfoil profile is generated using Bezier control points to reduce the number of control variables. The changes in the position of control points are restricted to the direction normal to the chordline so as to reduce the complexity of optimization. The process is designed as a search for an episode of change done to each control point of a profile. The DQN essentially learns the episode of best changes by updating the temporal difference of the Bellman Optimality Equation. The drag and lift coefficients are calculated from the distribution of pressure coefficient along the profile computed using XFoil potential flow solver. These coefficients are used to give a reward to every change during the learning process where the ultimate aim stands to maximize the cumulate reward of an episode.

In this paper, we present ExtremeBERT, a toolkit for accelerating and customizing BERT pretraining. Our goal is to provide an easy-to-use BERT pretraining toolkit for the research community and industry. Thus, the pretraining of popular language models on customized datasets is affordable with limited resources. Experiments show that, to achieve the same or better GLUE scores, the time cost of our toolkit is over $6\times$ times less for BERT Base and $9\times$ times less for BERT Large when compared with the original BERT paper. The documentation and code are released at https://github.com/extreme-bert/extreme-bert under the Apache-2.0 license.

Reinforcement Learning (RL) algorithms have been successfully applied to real world situations like illegal smuggling, poaching, deforestation, climate change, airport security, etc. These scenarios can be framed as Stackelberg security games (SSGs) where defenders and attackers compete to control target resources. The algorithm's competency is assessed by which agent is controlling the targets. This review investigates modeling of SSGs in RL with a focus on possible improvements of target representations in RL algorithms.

Knowledge graphs, modeling multi-relational data, improve numerous applications such as question answering or graph logical reasoning. Many graph neural networks for such data emerged recently, often outperforming shallow architectures. However, the design of such multi-relational graph neural networks is ad-hoc, driven mainly by intuition and empirical insights. Up to now, their expressivity, their relation to each other, and their (practical) learning performance is poorly understood. Here, we initiate the study of deriving a more principled understanding of multi-relational graph neural networks. Namely, we investigate the limitations in the expressive power of the well-known Relational GCN and Compositional GCN architectures and shed some light on their practical learning performance. By aligning both architectures with a suitable version of the Weisfeiler-Leman test, we establish under which conditions both models have the same expressive power in distinguishing non-isomorphic (multi-relational) graphs or vertices with different structural roles. Further, by leveraging recent progress in designing expressive graph neural networks, we introduce the $k$-RN architecture that provably overcomes the expressiveness limitations of the above two architectures. Empirically, we confirm our theoretical findings in a vertex classification setting over small and large multi-relational graphs.

Normalizing flows are a powerful tool for generative modelling, density estimation and posterior reconstruction in Bayesian inverse problems. In this paper, we introduce proximal residual flows, a new architecture of normalizing flows. Based on the fact, that proximal neural networks are by definition averaged operators, we ensure invertibility of certain residual blocks. Moreover, we extend the architecture to conditional proximal residual flows for posterior reconstruction within Bayesian inverse problems. We demonstrate the performance of proximal residual flows on numerical examples.

In the upcoming years, artificial intelligence (AI) is going to transform the practice of medicine in most of its specialties. Deep learning can help achieve better and earlier problem detection, while reducing errors on diagnosis. By feeding a deep neural network (DNN) with the data from a low-cost and low-accuracy sensor array, we demonstrate that it becomes possible to significantly improve the measurements' precision and accuracy. The data collection is done with an array composed of 32 temperature sensors, including 16 analog and 16 digital sensors. All sensors have accuracies between 0.5-2.0$^\circ$C. 800 vectors are extracted, covering a range from to 30 to 45$^\circ$C. In order to improve the temperature readings, we use machine learning to perform a linear regression analysis through a DNN. In an attempt to minimize the model's complexity in order to eventually run inferences locally, the network with the best results involves only three layers using the hyperbolic tangent activation function and the Adam Stochastic Gradient Descent (SGD) optimizer. The model is trained with a randomly-selected dataset using 640 vectors (80% of the data) and tested with 160 vectors (20%). Using the mean squared error as a loss function between the data and the model's prediction, we achieve a loss of only 1.47x10$^{-4}$ on the training set and 1.22x10$^{-4}$ on the test set. As such, we believe this appealing approach offers a new pathway towards significantly better datasets using readily-available ultra low-cost sensors.

Kleinberg's axioms for distance based clustering proved to be contradictory. Various efforts have been made to overcome this problem. Here we make an attempt to handle the issue by embedding in high-dimensional space and granting wide gaps between clusters.

Goldwasser et al.\ (2021) recently proposed the setting of PAC verification, where a hypothesis (machine learning model) that purportedly satisfies the agnostic PAC learning objective is verified using an interactive proof. In this paper we develop this notion further in a number of ways. First, we prove a lower bound for PAC verification of $\Omega(\sqrt{d})$ i.i.d.\ samples for hypothesis classes of VC dimension $d$. Second, we present a protocol for PAC verification of unions of intervals over $\mathbb{R}$ that improves upon their proposed protocol for that task, and matches our lower bound. Third, we introduce a natural generalization of their definition to verification of general statistical algorithms, which is applicable to a wider variety of practical algorithms beyond agnostic PAC learning. Showcasing our proposed definition, our final result is a protocol for the verification of statistical query algorithms that satisfy a combinatorial constraint on their queries.

Explainable AI (XAI) is slowly becoming a key component for many AI applications. Rule-based and modified backpropagation XAI approaches however often face challenges when being applied to modern model architectures including innovative layer building blocks, which is caused by two reasons. Firstly, the high flexibility of rule-based XAI methods leads to numerous potential parameterizations. Secondly, many XAI methods break the implementation-invariance axiom because they struggle with certain model components, e.g., BatchNorm layers. The latter can be addressed with model canonization, which is the process of re-structuring the model to disregard problematic components without changing the underlying function. While model canonization is straightforward for simple architectures (e.g., VGG, ResNet), it can be challenging for more complex and highly interconnected models (e.g., DenseNet). Moreover, there is only little quantifiable evidence that model canonization is beneficial for XAI. In this work, we propose canonizations for currently relevant model blocks applicable to popular deep neural network architectures,including VGG, ResNet, EfficientNet, DenseNets, as well as Relation Networks. We further suggest a XAI evaluation framework with which we quantify and compare the effect sof model canonization for various XAI methods in image classification tasks on the Pascal-VOC and ILSVRC2017 datasets, as well as for Visual Question Answering using CLEVR-XAI. Moreover, addressing the former issue outlined above, we demonstrate how our evaluation framework can be applied to perform hyperparameter search for XAI methods to optimize the quality of explanations.

In this modern era of technology with e-commerce developing at a rapid pace, it is very important to understand customer requirements and details from a business conversation. It is very crucial for customer retention and satisfaction. Extracting key insights from these conversations is very important when it comes to developing their product or solving their issue. Understanding customer feedback, responses, and important details of the product are essential and it would be done using Named entity recognition (NER). For extracting the entities we would be converting the conversations to text using the optimal speech-to-text model. The model would be a two-stage network in which the conversation is converted to text. Then, suitable entities are extracted using robust techniques using a NER BERT transformer model. This will aid in the enrichment of customer experience when there is an issue which is faced by them. If a customer faces a problem he will call and register his complaint. The model will then extract the key features from this conversation which will be necessary to look into the problem. These features would include details like the order number, and the exact problem. All these would be extracted directly from the conversation and this would reduce the effort of going through the conversation again.

Controllable image synthesis with user scribbles has gained huge public interest with the recent advent of text-conditioned latent diffusion models. The user scribbles control the color composition while the text prompt provides control over the overall image semantics. However, we note that prior works in this direction suffer from an intrinsic domain shift problem, wherein the generated outputs often lack details and resemble simplistic representations of the target domain. In this paper, we propose a novel guided image synthesis framework, which addresses this problem by modeling the output image as the solution of a constrained optimization problem. We show that while computing an exact solution to the optimization is infeasible, an approximation of the same can be achieved while just requiring a single pass of the reverse diffusion process. Additionally, we show that by simply defining a cross-attention based correspondence between the input text tokens and the user stroke-painting, the user is also able to control the semantics of different painted regions without requiring any conditional training or finetuning. Human user study results show that the proposed approach outperforms the previous state-of-the-art by over 85.32% on the overall user satisfaction scores. Project page for our paper is available at https://1jsingh.github.io/gradop.

While the success of diffusion models has been witnessed in various domains, only a few works have investigated the variation of the generative process. In this paper, we introduce a new generative process that is closer to the reverse process than the original generative process, given the identical score checkpoint. Specifically, we adjust the generative process with the auxiliary discriminator between the real data and the generated data. Consequently, the adjusted generative process with the discriminator generates more realistic samples than the original process. In experiments, we achieve new SOTA FIDs of 1.74 on CIFAR-10, 1.33 on CelebA, and 1.88 on FFHQ in the unconditional generation.

Machine learning models usually assume i.i.d data during training and testing, but data and tasks in real world often change over time. To emulate the transient nature of real world, we propose a challenging but practical task: text classification in-the-wild, which introduces different non-stationary training/testing stages. Decomposing a complex task into modular components can enable robust generalisation under such non-stationary environment. However, current modular approaches in NLP do not take advantage of recent advances in parameter efficient tuning of pretrained language models. To close this gap, we propose MODULARPROMPT, a label-modular prompt tuning framework for text classification tasks. In MODULARPROMPT, the input prompt consists of a sequence of soft label prompts, each encoding modular knowledge related to the corresponding class label. In two of most formidable settings, MODULARPROMPT outperforms relevant baselines by a large margin demonstrating strong generalisation ability. We also conduct comprehensive analysis to validate whether the learned prompts satisfy properties of a modular representation.

Reservoir computing is a recurrent neural network paradigm in which only the output layer is trained. Recently, it was demonstrated that adding time-shifts to the signals generated by a reservoir can provide large improvements in performance accuracy. In this work, we present a technique to choose the optimal time shifts. Our technique maximizes the rank of the reservoir matrix using a rank-revealing QR algorithm and is not task dependent. Further, our technique does not require a model of the system, and therefore is directly applicable to analog hardware reservoir computers. We demonstrate our time-shift optimization technique on two types of reservoir computer: one based on an opto-electronic oscillator and the traditional recurrent network with a $tanh$ activation function. We find that our technique provides improved accuracy over random time-shift selection in essentially all cases.

Reduced order modeling methods are often used as a mean to reduce simulation costs in industrial applications. Despite their computational advantages, reduced order models (ROMs) often fail to accurately reproduce complex dynamics encountered in real life applications. To address this challenge, we leverage NeuralODEs to propose a novel ROM correction approach based on a time-continuous memory formulation. Finally, experimental results show that our proposed method provides a high level of accuracy while retaining the low computational costs inherent to reduced models.

Knowledge Distillation (KD) transfers the knowledge from a high-capacity teacher model to promote a smaller student model. Existing efforts guide the distillation by matching their prediction logits, feature embedding, etc., while leaving how to efficiently utilize them in junction less explored. In this paper, we propose Hint-dynamic Knowledge Distillation, dubbed HKD, which excavates the knowledge from the teacher' s hints in a dynamic scheme. The guidance effect from the knowledge hints usually varies in different instances and learning stages, which motivates us to customize a specific hint-learning manner for each instance adaptively. Specifically, a meta-weight network is introduced to generate the instance-wise weight coefficients about knowledge hints in the perception of the dynamical learning progress of the student model. We further present a weight ensembling strategy to eliminate the potential bias of coefficient estimation by exploiting the historical statics. Experiments on standard benchmarks of CIFAR-100 and Tiny-ImageNet manifest that the proposed HKD well boost the effect of knowledge distillation tasks.

Continual graph learning routinely finds its role in a variety of real-world applications where the graph data with different tasks come sequentially. Despite the success of prior works, it still faces great challenges. On the one hand, existing methods work with the zero-curvature Euclidean space, and largely ignore the fact that curvature varies over the coming graph sequence. On the other hand, continual learners in the literature rely on abundant labels, but labeling graph in practice is particularly hard especially for the continuously emerging graphs on-the-fly. To address the aforementioned challenges, we propose to explore a challenging yet practical problem, the self-supervised continual graph learning in adaptive Riemannian spaces. In this paper, we propose a novel self-supervised Riemannian Graph Continual Learner (RieGrace). In RieGrace, we first design an Adaptive Riemannian GCN (AdaRGCN), a unified GCN coupled with a neural curvature adapter, so that Riemannian space is shaped by the learnt curvature adaptive to each graph. Then, we present a Label-free Lorentz Distillation approach, in which we create teacher-student AdaRGCN for the graph sequence. The student successively performs intra-distillation from itself and inter-distillation from the teacher so as to consolidate knowledge without catastrophic forgetting. In particular, we propose a theoretically grounded Generalized Lorentz Projection for the contrastive distillation in Riemannian space. Extensive experiments on the benchmark datasets show the superiority of RieGrace, and additionally, we investigate on how curvature changes over the graph sequence.

Multi-instance learning (MIL) is a great paradigm for dealing with complex data and has achieved impressive achievements in a number of fields, including image classification, video anomaly detection, and far more. Each data sample is referred to as a bag containing several unlabeled instances, and the supervised information is only provided at the bag-level. The safety of MIL learners is concerning, though, as we can greatly fool them by introducing a few adversarial perturbations. This can be fatal in some cases, such as when users are unable to access desired images and criminals are attempting to trick surveillance cameras. In this paper, we design two adversarial perturbations to interpret the vulnerability of MIL methods. The first method can efficiently generate the bag-specific perturbation (called customized) with the aim of outsiding it from its original classification region. The second method builds on the first one by investigating the image-agnostic perturbation (called universal) that aims to affect all bags in a given data set and obtains some generalizability. We conduct various experiments to verify the performance of these two perturbations, and the results show that both of them can effectively fool MIL learners. We additionally propose a simple strategy to lessen the effects of adversarial perturbations. Source codes are available at https://github.com/InkiInki/MI-UAP.

Machine learning (ML) models have proven effective in classifying gait analysis data, e.g., binary classification of young vs. older adults. ML models, however, lack in providing human understandable explanations for their predictions. This "black-box" behavior impedes the understanding of which input features the model predictions are based on. We investigated an Explainable Artificial Intelligence method, i.e., Layer-wise Relevance Propagation (LRP), for gait analysis data. The research question was: Which input features are used by ML models to classify age-related differences in walking patterns? We utilized a subset of the AIST Gait Database 2019 containing five bilateral ground reaction force (GRF) recordings per person during barefoot walking of healthy participants. Each input signal was min-max normalized before concatenation and fed into a Convolutional Neural Network (CNN). Participants were divided into three age groups: young (20-39 years), middle-aged (40-64 years), and older (65-79 years) adults. The classification accuracy and relevance scores (derived using LRP) were averaged over a stratified ten-fold cross-validation. The mean classification accuracy of 60.1% was clearly higher than the zero-rule baseline of 37.3%. The confusion matrix shows that the CNN distinguished younger and older adults well, but had difficulty modeling the middle-aged adults.

The forecasting of large ramps in wind power output known as ramp events is crucial for the incorporation of large volumes of wind energy into national electricity grids. Large variations in wind power supply must be compensated by ancillary energy sources which can include the use of fossil fuels. Improved prediction of wind power will help to reduce dependency on supplemental energy sources along with their associated costs and emissions. In this paper, we discuss limitations of current predictive practices and explore the use of Machine Learning methods to enhance wind ramp event classification and prediction. We additionally outline a design for a novel approach to wind ramp prediction, in which high-resolution wind fields are incorporated to the modelling of wind power.

Climate Change is an incredibly complicated problem that humanity faces. When many variables interact with each other, it can be difficult for humans to grasp the causes and effects of the very large-scale problem of climate change. The climate is a dynamical system, where small changes can have considerable and unpredictable repercussions in the long term. Understanding how to nudge this system in the right ways could help us find creative solutions to climate change. In this research, we combine Deep Reinforcement Learning and a World-Earth system model to find, and explain, creative strategies to a sustainable future. This is an extension of the work from Strnad et al. where we extend on the method and analysis, by taking multiple directions. We use four different Reinforcement Learning agents varying in complexity to probe the environment in different ways and to find various strategies. The environment is a low-complexity World Earth system model where the goal is to reach a future where all the energy for the economy is produced by renewables by enacting different policies. We use a reward function based on planetary boundaries that we modify to force the agents to find a wider range of strategies. To favour applicability, we slightly modify the environment, by injecting noise and making it fully observable, to understand the impacts of these factors on the learning of the agents.

Deep neural network (DNN) architectures are constructed that are the exact equivalent of explicit Runge-Kutta schemes for numerical time integration. The network weights and biases are given, i.e., no training is needed. In this way, the only task left for physics-based integrators is the DNN approximation of the right-hand side. This allows to clearly delineate the approximation estimates for right-hand side errors and time integration errors. The architecture required for the integration of a simple mass-damper-stiffness case is included as an example.

Vehicle routing problems and other combinatorial optimization problems have been approximately solved by reinforcement learning agents with policies based on encoder-decoder models with attention mechanisms. These techniques are of substantial interest but still cannot solve the complex routing problems that arise in a realistic setting which can have many trucks and complex requirements. With the aim of making reinforcement learning a viable technique for supply chain optimization, we develop new extensions to encoder-decoder models for vehicle routing that allow for complex supply chains using classical computing today and quantum computing in the future. We make two major generalizations. First, our model allows for routing problems with multiple trucks. Second, we move away from the simple requirement of having a truck deliver items from nodes to one special depot node, and instead allow for a complex tensor demand structure. We show how our model, even if trained only for a small number of trucks, can be embedded into a large supply chain to yield viable solutions.

Machine learning has emerged recently as a powerful tool for predicting properties of quantum many-body systems. For many ground states of gapped Hamiltonians, generative models can learn from measurements of a single quantum state to reconstruct the state accurately enough to predict local observables. Alternatively, kernel methods can predict local observables by learning from measurements on different but related states. In this work, we combine the benefits of both approaches and propose the use of conditional generative models to simultaneously represent a family of states, by learning shared structures of different quantum states from measurements. The trained model allows us to predict arbitrary local properties of ground states, even for states not present in the training data, and without necessitating further training for new observables. We numerically validate our approach (with simulations of up to 45 qubits) for two quantum many-body problems, 2D random Heisenberg models and Rydberg atom systems.

Multimodal Knowledge Graphs (MKGs), which organize visual-text factual knowledge, have recently been successfully applied to tasks such as information retrieval, question answering, and recommendation system. Since most MKGs are far from complete, extensive knowledge graph completion studies have been proposed focusing on the multimodal entity, relation extraction and link prediction. However, different tasks and modalities require changes to the model architecture, and not all images/objects are relevant to text input, which hinders the applicability to diverse real-world scenarios. In this paper, we propose a hybrid transformer with multi-level fusion to address those issues. Specifically, we leverage a hybrid transformer architecture with unified input-output for diverse multimodal knowledge graph completion tasks. Moreover, we propose multi-level fusion, which integrates visual and text representation via coarse-grained prefix-guided interaction and fine-grained correlation-aware fusion modules. We conduct extensive experiments to validate that our MKGformer can obtain SOTA performance on four datasets of multimodal link prediction, multimodal RE, and multimodal NER. Code is available in https://github.com/zjunlp/MKGformer.

Graph is a highly generic and diverse representation, suitable for almost any data processing problem. Spectral graph theory has been shown to provide powerful algorithms, backed by solid linear algebra theory. It thus can be extremely instrumental to design deep network building blocks with spectral graph characteristics. For instance, such a network allows the design of optimal graphs for certain tasks or obtaining a canonical orthogonal low-dimensional embedding of the data. Recent attempts to solve this problem were based on minimizing Rayleigh-quotient type losses. We propose a different approach of directly learning the eigensapce. A severe problem of the direct approach, applied in batch-learning, is the inconsistent mapping of features to eigenspace coordinates in different batches. We analyze the degrees of freedom of learning this task using batches and propose a stable alignment mechanism that can work both with batch changes and with graph-metric changes. We show that our learnt spectral embedding is better in terms of NMI, ACC, Grassman distance, orthogonality and classification accuracy, compared to SOTA. In addition, the learning is more stable.

Estimating the structure of directed acyclic graphs (DAGs) of features (variables) plays a vital role in revealing the latent data generation process and providing causal insights in various applications. Although there have been many studies on structure learning with various types of data, the structure learning on the dynamic graph has not been explored yet, and thus we study the learning problem of node feature generation mechanism on such ubiquitous dynamic graph data. In a dynamic graph, we propose to simultaneously estimate contemporaneous relationships and time-lagged interaction relationships between the node features. These two kinds of relationships form a DAG, which could effectively characterize the feature generation process in a concise way. To learn such a DAG, we cast the learning problem as a continuous score-based optimization problem, which consists of a differentiable score function to measure the validity of the learned DAGs and a smooth acyclicity constraint to ensure the acyclicity of the learned DAGs. These two components are translated into an unconstraint augmented Lagrangian objective which could be minimized by mature continuous optimization techniques. The resulting algorithm, named GraphNOTEARS, outperforms baselines on simulated data across a wide range of settings that may encounter in real-world applications. We also apply the proposed approach on two dynamic graphs constructed from the real-world Yelp dataset, demonstrating our method could learn the connections between node features, which conforms with the domain knowledge.

This paper studies the infinite-width limit of deep linear neural networks initialized with random parameters. We obtain that, when the number of neurons diverges, the training dynamics converge (in a precise sense) to the dynamics obtained from a gradient descent on an infinitely wide deterministic linear neural network. Moreover, even if the weights remain random, we get their precise law along the training dynamics, and prove a quantitative convergence result of the linear predictor in terms of the number of neurons. We finally study the continuous-time limit obtained for infinitely wide linear neural networks and show that the linear predictors of the neural network converge at an exponential rate to the minimal $\ell_2$-norm minimizer of the risk.

Following the invention in 2017 of the EWC method, several methods have been proposed to calculate the importance of neural network weights for use in the EWC method. Despite the significant difference in calculating the importance of weights, they all proved to be effective. Accordingly, a reasonable question arises as to how similar the importances of the weights calculated by different methods. To answer this question, we calculated layer-by-layer correlations of the importance of weights calculated by all those methods. As a result, it turned out that the importances of several of the methods correlated with each other quite strongly and we were able to present an explanation for such a correlation. At the same time, for other methods, the correlation can vary from strong on some layers of the network to negative on other layers. Which raises a reasonable question: why, despite the very different calculation methods, all those importances allow EWC method to overcome the catastrophic forgetting of neural networks perfectly?

The Universal Feature Selection Tool (UniFeat) is an open-source tool developed entirely in Java for performing feature selection processes in various research areas. It provides a set of well-known and advanced feature selection methods within its significant auxiliary tools. This allows users to compare the performance of feature selection methods. Moreover, due to the open-source nature of UniFeat, researchers can use and modify it in their research, which facilitates the rapid development of new feature selection algorithms.

We focus on the continual learning problem where the tasks arrive sequentially and the aim is to perform well on the newly arrived task without performance degradation on the previously seen tasks. In contrast to the continual learning literature focusing on the centralized setting, we investigate the distributed estimation framework. We consider the well-established distributed learning algorithm \cocoa{}. We derive closed form expressions for the iterations for the overparametrized case. We illustrate the convergence and the error performance of the algorithm based on the over/under-parametrization of the problem. Our results show that depending on the problem dimensions and data generation assumptions, \cocoa{} can perform continual learning over a sequence of tasks, i.e., it can learn a new task without forgetting previously learned tasks, with access only to one task at a time.

Control of light through a microscope objective with a high numerical aperture is a common requirement in applications such as optogenetics, adaptive optics, or laser processing. Light propagation, including polarization effects, can be described under these conditions using the Debye-Wolf diffraction integral. Here, we take advantage of differentiable optimization and machine learning for efficiently optimizing the Debye-Wolf integral for such applications. For light shaping we show that this optimization approach is suitable for engineering arbitrary three-dimensional point spread functions in a two-photon microscope. For differentiable model-based adaptive optics (DAO), the developed method can find aberration corrections with intrinsic image features, for example neurons labeled with genetically encoded calcium indicators, without requiring guide stars. Using computational modeling we further discuss the range of spatial frequencies and magnitudes of aberrations which can be corrected with this approach.

Video dubbing aims to translate the original speech in a film or television program into the speech in a target language, which can be achieved with a cascaded system consisting of speech recognition, machine translation and speech synthesis. To ensure the translated speech to be well aligned with the corresponding video, the length/duration of the translated speech should be as close as possible to that of the original speech, which requires strict length control. Previous works usually control the number of words or characters generated by the machine translation model to be similar to the source sentence, without considering the isochronicity of speech as the speech duration of words/characters in different languages varies. In this paper, we propose a machine translation system tailored for the task of video dubbing, which directly considers the speech duration of each token in translation, to match the length of source and target speech. Specifically, we control the speech length of generated sentence by guiding the prediction of each word with the duration information, including the speech duration of itself as well as how much duration is left for the remaining words. We design experiments on four language directions (German -> English, Spanish -> English, Chinese English), and the results show that the proposed method achieves better length control ability on the generated speech than baseline methods. To make up the lack of real-world datasets, we also construct a real-world test set collected from films to provide comprehensive evaluations on the video dubbing task.

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the structure of the drug, resulting in a loss of information. Graph neural networks have seen great success in recent years, thanks to their ability of exploiting the information conveyed by the graph structure and labels. These models have been used in a wide variety of biological applications, among which the prediction of drug side-effects on a large knowledge graph. Exploiting the molecular graph encoding the structure of the drug represents a novel approach, in which the problem is formulated as a multi-class multi-label graph-focused classification. We developed a methodology to carry out this task, using recurrent Graph Neural Networks, and building a dataset from freely accessible and well established data sources. The results show that our method has an improved classification capability, under many parameters and metrics, with respect to previously available predictors.

In this paper we examine the problem of determining demonstration sufficiency for AI agents that learn from demonstrations: how can an AI agent self-assess whether it has received enough demonstrations from an expert to ensure a desired level of performance? To address this problem we propose a novel self-assessment approach based on Bayesian inverse reinforcement learning and value-at-risk to enable agents that learn from demonstrations to compute high-confidence bounds on their performance and use these bounds to determine when they have a sufficient number of demonstrations. We propose and evaluate two definitions of sufficiency: (1) normalized expected value difference, which measures regret with respect to the expert's unobserved reward function, and (2) improvement over a baseline policy. We demonstrate how to formulate high-confidence bounds on both of these metrics. We evaluate our approach in simulation and demonstrate the feasibility of developing an AI system that can accurately evaluate whether it has received sufficient training data to guarantee, with high confidence, that it can match an expert's performance or surpass the performance of a baseline policy within some desired safety threshold.

With the booming deployment of Internet of Things, health monitoring applications have gradually prospered. Within the recent COVID-19 pandemic situation, interest in permanent remote health monitoring solutions has raised, targeting to reduce contact and preserve the limited medical resources. Among the technological methods to realize efficient remote health monitoring, federated learning (FL) has drawn particular attention due to its robustness in preserving data privacy. However, FL can yield to high communication costs, due to frequent transmissions between the FL server and clients. To tackle this problem, we propose in this paper a communication-efficient federated learning (CEFL) framework that involves clients clustering and transfer learning. First, we propose to group clients through the calculation of similarity factors, based on the neural networks characteristics. Then, a representative client in each cluster is selected to be the leader of the cluster. Differently from the conventional FL, our method performs FL training only among the cluster leaders. Subsequently, transfer learning is adopted by the leader to update its cluster members with the trained FL model. Finally, each member fine-tunes the received model with its own data. To further reduce the communication costs, we opt for a partial-layer FL aggregation approach. This method suggests partially updating the neural network model rather than fully. Through experiments, we show that CEFL can save up to to 98.45% in communication costs while conceding less than 3% in accuracy loss, when compared to the conventional FL. Finally, CEFL demonstrates a high accuracy for clients with small or unbalanced datasets.

Open Radio Access Network (RAN) architectures will enable interoperability, openness and programmable data-driven control in next generation cellular networks. However, developing and testing efficient solutions that generalize across heterogeneous cellular deployments and scales, and that optimize network performance in such diverse environments is a complex task that is still largely unexplored. In this paper we present OpenRAN Gym, a unified, open, and O-RAN-compliant experimental toolbox for data collection, design, prototyping and testing of end-to-end data-driven control solutions for next generation Open RAN systems. OpenRAN Gym extends and combines into a unique solution several software frameworks for data collection of RAN statistics and RAN control, and a lightweight O-RAN near-real-time RAN Intelligent Controller (RIC) tailored to run on experimental wireless platforms. We first provide an overview of the various architectural components of OpenRAN Gym and describe how it is used to collect data and design, train and test artificial intelligence and machine learning O-RAN-compliant applications (xApps) at scale. We then describe in detail how to test the developed xApps on softwarized RANs and provide an example of two xApps developed with OpenRAN Gym that are used to control a network with 7 base stations and 42 users deployed on the Colosseum testbed. Finally, we show how solutions developed with OpenRAN Gym on Colosseum can be exported to real-world, heterogeneous wireless platforms, such as the Arena testbed and the POWDER and COSMOS platforms of the PAWR program. OpenRAN Gym and its software components are open-source and publicly-available to the research community. By guiding the readers through running experiments with OpenRAN Gym, we aim at providing a key reference for researchers and practitioners working on experimental Open RAN systems.

We study the fundamental question of how to define and measure the distance from calibration for probabilistic predictors. While the notion of perfect calibration is well-understood, there is no consensus on how to quantify the distance from perfect calibration. Numerous calibration measures have been proposed in the literature, but it is unclear how they compare to each other, and many popular measures such as Expected Calibration Error (ECE) fail to satisfy basic properties like continuity. We present a rigorous framework for analyzing calibration measures, inspired by the literature on property testing. We propose a ground-truth notion of distance from calibration: the $\ell_1$ distance to the nearest perfectly calibrated predictor. We define a consistent calibration measure as one that is a polynomial factor approximation to the this distance. Applying our framework, we identify three calibration measures that are consistent and can be estimated efficiently: smooth calibration, interval calibration, and Laplace kernel calibration. The former two give quadratic approximations to the ground truth distance, which we show is information-theoretically optimal. Our work thus establishes fundamental lower and upper bounds on measuring distance to calibration, and also provides theoretical justification for preferring certain metrics (like Laplace kernel calibration) in practice.

Rowhammer is a serious security problem of contemporary dynamic random-access memory (DRAM) where reads or writes of bits can flip other bits. DRAM manufacturers add mitigations, but don't disclose details, making it difficult for customers to evaluate their efficacy. We present a tool, based on active learning, that automatically infers parameter of Rowhammer mitigations against synthetic models of modern DRAM.

Clustering has been extensively studied in centralized settings, but relatively unexplored in federated ones that data are distributed among multiple clients and can only be kept local at the clients. The necessity to invest more resources in improving federated clustering methods is twofold: 1) The performance of supervised federated learning models can benefit from clustering. 2) It is non-trivial to extend centralized ones to perform federated clustering tasks. In centralized settings, various deep clustering methods that perform dimensionality reduction and clustering jointly have achieved great success. To obtain high-quality cluster information, it is natural but non-trivial to extend these methods to federated settings. For this purpose, we propose a simple but effective federated deep clustering method. It requires only one communication round between the central server and clients, can run asynchronously, and can handle device failures. Moreover, although most studies have highlighted adverse effects of the non-independent and identically distributed (non-IID) data across clients, experimental results indicate that the proposed method can significantly benefit from this scenario.

Question Answering (QA) is a growing area of research, often used to facilitate the extraction of information from within documents. State-of-the-art QA models are usually pre-trained on domain-general corpora like Wikipedia and thus tend to struggle on out-of-domain documents without fine-tuning. We demonstrate that synthetic domain-specific datasets can be generated easily using domain-general models, while still providing significant improvements to QA performance. We present two new tools for this task: A flexible pipeline for validating the synthetic QA data and training downstream models on it, and an online interface to facilitate human annotation of this generated data. Using this interface, crowdworkers labelled 1117 synthetic QA pairs, which we then used to fine-tune downstream models and improve domain-specific QA performance by 8.75 F1.

As the COVID-19 pandemic puts pressure on healthcare systems worldwide, the computed tomography image based AI diagnostic system has become a sustainable solution for early diagnosis. However, the model-wise vulnerability under adversarial perturbation hinders its deployment in practical situation. The existing adversarial training strategies are difficult to generalized into medical imaging field challenged by complex medical texture features. To overcome this challenge, we propose a Contour Attention Preserving (CAP) method based on lung cavity edge extraction. The contour prior features are injected to attention layer via a parameter regularization and we optimize the robust empirical risk with hybrid distance metric. We then introduce a new cross-nation CT scan dataset to evaluate the generalization capability of the adversarial robustness under distribution shift. Experimental results indicate that the proposed method achieves state-of-the-art performance in multiple adversarial defense and generalization tasks. The code and dataset are available at https://github.com/Quinn777/CAP.

Transformer language models such as GPT-2 are difficult to quantize because of outliers in activations leading to a large quantization error. To adapt to the error, one must use quantization-aware training, which entails a fine-tuning process based on the dataset and the training pipeline identical to those for the original model. Pretrained language models, however, often do not grant access to their datasets and training pipelines, forcing us to rely on arbitrary ones for fine-tuning. In that case, it is observed that quantization-aware training overfits the model to the fine-tuning data. For quantization without overfitting, we introduce a quantization adapter (Quadapter), a small set of parameters that are learned to make activations quantization-friendly by scaling them channel-wise. It keeps the model parameters unchanged. By applying our method to the challenging task of quantizing GPT-2, we demonstrate that it effectively prevents the overfitting and improves the quantization performance.

Oral Food Challenges (OFCs) are essential to accurately diagnosing food allergy due to the limitations of existing clinical testing. However, some patients are hesitant to undergo OFCs, while those willing suffer from limited access to allergists in rural/community healthcare settings. Despite its success in predicting patient outcomes in other clinical settings, few applications of machine learning to food allergy have been developed. Thus, in this study, we seek to leverage machine learning methodologies for OFC outcome prediction. Retrospective data was gathered from 1,112 patients who collectively underwent a total of 1,284 OFCs, and consisted of clinical factors including serum-specific Immunoglobulin E (IgE), total IgE, skin prick tests (SPTs), comorbidities, sex, and age. Using these features, multiple machine learning models were constructed to predict OFC outcomes for three common allergens: peanut, egg, and milk. The best performing model for each allergen was an ensemble of random forest (egg) or Learning Using Concave and Convex Kernels (LUCCK) (peanut, milk) models, which achieved an Area under the Curve (AUC) of 0.91, 0.96, and 0.94, in predicting OFC outcomes for peanut, egg, and milk, respectively. Moreover, all such models had sensitivity and specificity values 89%. Model interpretation via SHapley Additive exPlanations (SHAP) indicates that specific IgE, along with wheal and flare values from SPTs, are highly predictive of OFC outcomes. The results of this analysis suggest that ensemble learning has the potential to predict OFC outcomes and reveal relevant clinical factors for further study.

Electroencephalogram (EEG) signals are effective tools towards seizure analysis where one of the most important challenges is accurate detection of seizure events and brain regions in which seizure happens or initiates. However, all existing machine learning-based algorithms for seizure analysis require access to the labeled seizure data while acquiring labeled data is very labor intensive, expensive, as well as clinicians dependent given the subjective nature of the visual qualitative interpretation of EEG signals. In this paper, we propose to detect seizure channels and clips in a self-supervised manner where no access to the seizure data is needed. The proposed method considers local structural and contextual information embedded in EEG graphs by employing positive and negative sub-graphs. We train our method through minimizing contrastive and generative losses. The employ of local EEG sub-graphs makes the algorithm an appropriate choice when accessing to the all EEG channels is impossible due to complications such as skull fractures. We conduct an extensive set of experiments on the largest seizure dataset and demonstrate that our proposed framework outperforms the state-of-the-art methods in the EEG-based seizure study. The proposed method is the only study that requires no access to the seizure data in its training phase, yet establishes a new state-of-the-art to the field, and outperforms all related supervised methods.

Specular microscopy assessment of the human corneal endothelium (CE) in Fuchs' dystrophy is challenging due to the presence of dark image regions called guttae. This paper proposes a UNet-based segmentation approach that requires minimal post-processing and achieves reliable CE morphometric assessment and guttae identification across all degrees of Fuchs' dystrophy. We cast the segmentation problem as a regression task of the cell and gutta signed distance maps instead of a pixel-level classification task as typically done with UNets. Compared to the conventional UNet classification approach, the distance-map regression approach converges faster in clinically relevant parameters. It also produces morphometric parameters that agree with the manually-segmented ground-truth data, namely the average cell density difference of -41.9 cells/mm2 (95% confidence interval (CI) [-306.2, 222.5]) and the average difference of mean cell area of 14.8 um2 (95% CI [-41.9, 71.5]). These results suggest a promising alternative for CE assessment.

We present in this paper a new architecture, the Pattern Attention Transformer (PAT), that is composed of the new doughnut kernel. Compared with tokens in the NLP field, Transformer in computer vision has the problem of handling the high resolution of pixels in images. Inheriting the patch/window idea from ViT and its follow-ups, the doughnut kernel enhances the design of patches. It replaces the line-cut boundaries with two types of areas: sensor and updating, which is based on the comprehension of self-attention (named QKVA grid). The doughnut kernel also brings a new topic about the shape of kernels. To verify its performance on image classification, PAT is designed with Transformer blocks of regular octagon shape doughnut kernels. Its performance on ImageNet 1K surpasses the Swin Transformer (+0.7 acc1).

Building an accurate model of travel behaviour based on individuals' characteristics and built environment attributes is of importance for policy-making and transportation planning. Recent experiments with big data and Machine Learning (ML) algorithms toward a better travel behaviour analysis have mainly overlooked socially disadvantaged groups. Accordingly, in this study, we explore the travel behaviour responses of low-income individuals to transit investments in the Greater Toronto and Hamilton Area, Canada, using statistical and ML models. We first investigate how the model choice affects the prediction of transit use by the low-income group. This step includes comparing the predictive performance of traditional and ML algorithms and then evaluating a transit investment policy by contrasting the predicted activities and the spatial distribution of transit trips generated by vulnerable households after improving accessibility. We also empirically investigate the proposed transit investment by each algorithm and compare it with the city of Brampton's future transportation plan. While, unsurprisingly, the ML algorithms outperform classical models, there are still doubts about using them due to interpretability concerns. Hence, we adopt recent local and global model-agnostic interpretation tools to interpret how the model arrives at its predictions. Our findings reveal the great potential of ML algorithms for enhanced travel behaviour predictions for low-income strata without considerably sacrificing interpretability.

The adversarial input generation problem has become central in establishing the robustness and trustworthiness of deep neural nets, especially when they are used in safety-critical application domains such as autonomous vehicles and precision medicine. This is also practically challenging for multiple reasons-scalability is a common issue owing to large-sized networks, and the generated adversarial inputs often lack important qualities such as naturalness and output-impartiality. We relate this problem to the task of patching neural nets, i.e. applying small changes in some of the network$'$s weights so that the modified net satisfies a given property. Intuitively, a patch can be used to produce an adversarial input because the effect of changing the weights can also be brought about by changing the inputs instead. This work presents a novel technique to patch neural networks and an innovative approach of using it to produce perturbations of inputs which are adversarial for the original net. We note that the proposed solution is significantly more effective than the prior state-of-the-art techniques.

Artificial Intelligence (AI) and its data-centric branch of machine learning (ML) have greatly evolved over the last few decades. However, as AI is used increasingly in real world use cases, the importance of the interpretability of and accessibility to AI systems have become major research areas. The lack of interpretability of ML based systems is a major hindrance to widespread adoption of these powerful algorithms. This is due to many reasons including ethical and regulatory concerns, which have resulted in poorer adoption of ML in some areas. The recent past has seen a surge in research on interpretable ML. Generally, designing a ML system requires good domain understanding combined with expert knowledge. New techniques are emerging to improve ML accessibility through automated model design. This paper provides a review of the work done to improve interpretability and accessibility of machine learning in the context of global problems while also being relevant to developing countries. We review work under multiple levels of interpretability including scientific and mathematical interpretation, statistical interpretation and partial semantic interpretation. This review includes applications in three areas, namely food processing, agriculture and health.

The short-term prediction of precipitation is critical in many areas of life. Recently, a large body of work was devoted to forecasting radar reflectivity images. The radar images are available only in areas with ground weather radars. Thus, we aim to predict high-resolution precipitation from lower-resolution satellite radiance images. A neural network called WeatherFusionNet is employed to predict severe rain up to eight hours in advance. WeatherFusionNet is a U-Net architecture that fuses three different ways to process the satellite data; predicting future satellite frames, extracting rain information from the current frames, and using the input sequence directly. Using the presented method, we achieved 1st place in the NeurIPS 2022 Weather4Cast Core challenge. The code and trained parameters are available at \url{https://github.com/Datalab-FIT-CTU/weather4cast-2022}.

Reinforcement Learning has emerged as a strong alternative to solve optimization tasks efficiently. The use of these algorithms highly depends on the feedback signals provided by the environment in charge of informing about how good (or bad) the decisions made by the learned agent are. Unfortunately, in a broad range of problems the design of a good reward function is not trivial, so in such cases sparse reward signals are instead adopted. The lack of a dense reward function poses new challenges, mostly related to exploration. Imitation Learning has addressed those problems by leveraging demonstrations from experts. In the absence of an expert (and its subsequent demonstrations), an option is to prioritize well-suited exploration experiences collected by the agent in order to bootstrap its learning process with good exploration behaviors. However, this solution highly depends on the ability of the agent to discover such trajectories in the early stages of its learning process. To tackle this issue, we propose to combine imitation learning with intrinsic motivation, two of the most widely adopted techniques to address problems with sparse reward. In this work intrinsic motivation is used to encourage the agent to explore the environment based on its curiosity, whereas imitation learning allows repeating the most promising experiences to accelerate the learning process. This combination is shown to yield an improved performance and better generalization in procedurally-generated environments, outperforming previously reported self-imitation learning methods and achieving equal or better sample efficiency with respect to intrinsic motivation in isolation.

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for better performance in MPP. However, accurate 3D structures are often costly and time-consuming to obtain, limiting the large-scale application of GRL. It is an intuitive solution to train with 3D to 2D knowledge distillation and predict with only 2D inputs. But some challenging problems remain open for 3D to 2D distillation. One is that the 3D view is quite distinct from the 2D view, and the other is that the gradient magnitudes of atoms in distillation are discrepant and unstable due to the variable molecular size. To address these challenging problems, we exclusively propose a distillation framework that contains global molecular distillation and local atom distillation. We also provide a theoretical insight to justify how to coordinate atom and molecular information, which tackles the drawback of variable molecular size for atom information distillation. Experimental results on two popular molecular datasets demonstrate that our proposed model achieves superior performance over other methods. Specifically, on the largest MPP dataset PCQM4Mv2 served as an "ImageNet Large Scale Visual Recognition Challenge" in the field of graph ML, the proposed method achieved a 6.9% improvement compared with the best works. And we obtained fourth place with the MAE of 0.0734 on the test-challenge set for OGB-LSC 2022 Graph Regression Task. We will release the code soon.

Synthetic data generation has recently gained widespread attention as a more reliable alternative to traditional data anonymization. The involved methods are originally developed for image synthesis. Hence, their application to the typically tabular and relational datasets from healthcare, finance and other industries is non-trivial. While substantial research has been devoted to the generation of realistic tabular datasets, the study of synthetic relational databases is still in its infancy. In this paper, we combine the variational autoencoder framework with graph neural networks to generate realistic synthetic relational databases. We then apply the obtained method to two publicly available databases in computational experiments. The results indicate that real databases' structures are accurately preserved in the resulting synthetic datasets, even for large datasets with advanced data types.

Reinforcement learning (RL) problems over general state and action spaces are notoriously challenging. In contrast to the tableau setting, one can not enumerate all the states and then iteratively update the policies for each state. This prevents the application of many well-studied RL methods especially those with provable convergence guarantees. In this paper, we first present a substantial generalization of the recently developed policy mirror descent method to deal with general state and action spaces. We introduce new approaches to incorporate function approximation into this method, so that we do not need to use explicit policy parameterization at all. Moreover, we present a novel policy dual averaging method for which possibly simpler function approximation techniques can be applied. We establish linear convergence rate to global optimality or sublinear convergence to stationarity for these methods applied to solve different classes of RL problems under exact policy evaluation. We then define proper notions of the approximation errors for policy evaluation and investigate their impact on the convergence of these methods applied to general-state RL problems with either finite-action or continuous-action spaces. To the best of our knowledge, the development of these algorithmic frameworks as well as their convergence analysis appear to be new in the literature.

In contrast to the rapid digitalization of several industries, agriculture suffers from low adoption of smart farming tools. While AI-driven digital agriculture tools can offer high-performing predictive functionalities, they lack tangible quantitative evidence on their benefits to the farmers. Field experiments can derive such evidence, but are often costly, time consuming and hence limited in scope and scale of application. To this end, we propose an observational causal inference framework for the empirical evaluation of the impact of digital tools on target farm performance indicators (e.g., yield in this case). This way, we can increase farmers' trust via enhancing the transparency of the digital agriculture market and accelerate the adoption of technologies that aim to secure farmer income resilience and global agricultural sustainability. As a case study, we designed and implemented a recommendation system for the optimal sowing time of cotton based on numerical weather predictions, which was used by a farmers' cooperative during the growing season of 2021. We then leverage agricultural knowledge, collected yield data, and environmental information to develop a causal graph of the farm system. Using the back-door criterion, we identify the impact of sowing recommendations on the yield and subsequently estimate it using linear regression, matching, inverse propensity score weighting and meta-learners. The results reveal that a field sown according to our recommendations exhibited a statistically significant yield increase that ranged from 12% to 17%, depending on the method. The effect estimates were robust, as indicated by the agreement among the estimation methods and four successful refutation tests. We argue that this approach can be implemented for decision support systems of other fields, extending their evaluation beyond a performance assessment of internal functionalities.

Score-based modeling through stochastic differential equations (SDEs) has provided a new perspective on diffusion models, and demonstrated superior performance on continuous data. However, the gradient of the log-likelihood function, i.e., the score function, is not properly defined for discrete spaces. This makes it non-trivial to adapt \textcolor{\cdiff}{the score-based modeling} to categorical data. In this paper, we extend diffusion models to discrete variables by introducing a stochastic jump process where the reverse process denoises via a continuous-time Markov chain. This formulation admits an analytical simulation during backward sampling. To learn the reverse process, we extend score matching to general categorical data and show that an unbiased estimator can be obtained via simple matching of the conditional marginal distributions. We demonstrate the effectiveness of the proposed method on a set of synthetic and real-world music and image benchmarks.

Online Class Incremental learning (CIL) is a challenging setting in Continual Learning (CL), wherein data of new tasks arrive in incoming streams and online learning models need to handle incoming data streams without revisiting previous ones. Existing works used a single centroid adapted with incoming data streams to characterize a class. This approach possibly exposes limitations when the incoming data stream of a class is naturally multimodal. To address this issue, in this work, we first propose an online mixture model learning approach based on nice properties of the mature optimal transport theory (OT-MM). Specifically, the centroids and covariance matrices of the mixture model are adapted incrementally according to incoming data streams. The advantages are two-fold: (i) we can characterize more accurately complex data streams and (ii) by using centroids for each class produced by OT-MM, we can estimate the similarity of an unseen example to each class more reasonably when doing inference. Moreover, to combat the catastrophic forgetting in the CIL scenario, we further propose Dynamic Preservation. Particularly, after performing the dynamic preservation technique across data streams, the latent representations of the classes in the old and new tasks become more condensed themselves and more separate from each other. Together with a contraction feature extractor, this technique facilitates the model in mitigating the catastrophic forgetting. The experimental results on real-world datasets show that our proposed method can significantly outperform the current state-of-the-art baselines.

Although physics-informed neural networks(PINNs) have progressed a lot in many real applications recently, there remains problems to be further studied, such as achieving more accurate results, taking less training time, and quantifying the uncertainty of the predicted results. Recent advances in PINNs have indeed significantly improved the performance of PINNs in many aspects, but few have considered the effect of variance in the training process. In this work, we take into consideration the effect of variance and propose our VI-PINNs to give better predictions. We output two values in the final layer of the network to represent the predicted mean and variance respectively, and the latter is used to represent the uncertainty of the output. A modified negative log-likelihood loss and an auxiliary task are introduced for fast and accurate training. We perform several experiments on a wide range of different problems to highlight the advantages of our approach. The results convey that our method not only gives more accurate predictions but also converges faster.

A normalizing flow (NF) is a mapping that transforms a chosen probability distribution to a normal distribution. Such flows are a common technique used for data generation and density estimation in machine learning and data science. The density estimate obtained with a NF requires a change of variables formula that involves the computation of the Jacobian determinant of the NF transformation. In order to tractably compute this determinant, continuous normalizing flows (CNF) estimate the mapping and its Jacobian determinant using a neural ODE. Optimal transport (OT) theory has been successfully used to assist in finding CNFs by formulating them as OT problems with a soft penalty for enforcing the standard normal distribution as a target measure. A drawback of OT-based CNFs is the addition of a hyperparameter, $\alpha$, that controls the strength of the soft penalty and requires significant tuning. We present JKO-Flow, an algorithm to solve OT-based CNF without the need of tuning $\alpha$. This is achieved by integrating the OT CNF framework into a Wasserstein gradient flow framework, also known as the JKO scheme. Instead of tuning $\alpha$, we repeatedly solve the optimization problem for a fixed $\alpha$ effectively performing a JKO update with a time-step $\alpha$. Hence we obtain a "divide and conquer" algorithm by repeatedly solving simpler problems instead of solving a potentially harder problem with large $\alpha$.

The matrix-based R\'enyi's entropy allows us to directly quantify information measures from given data, without explicit estimation of the underlying probability distribution. This intriguing property makes it widely applied in statistical inference and machine learning tasks. However, this information theoretical quantity is not robust against noise in the data, and is computationally prohibitive in large-scale applications. To address these issues, we propose a novel measure of information, termed low-rank matrix-based R\'enyi's entropy, based on low-rank representations of infinitely divisible kernel matrices. The proposed entropy functional inherits the specialty of of the original definition to directly quantify information from data, but enjoys additional advantages including robustness and effective calculation. Specifically, our low-rank variant is more sensitive to informative perturbations induced by changes in underlying distributions, while being insensitive to uninformative ones caused by noises. Moreover, low-rank R\'enyi's entropy can be efficiently approximated by random projection and Lanczos iteration techniques, reducing the overall complexity from $\mathcal{O}(n^3)$ to $\mathcal{O}(n^2 s)$ or even $\mathcal{O}(ns^2)$, where $n$ is the number of data samples and $s \ll n$. We conduct large-scale experiments to evaluate the effectiveness of this new information measure, demonstrating superior results compared to matrix-based R\'enyi's entropy in terms of both performance and computational efficiency.

Dimensionality reduction has become an important research topic as demand for interpreting high-dimensional datasets has been increasing rapidly in recent years. There have been many dimensionality reduction methods with good performance in preserving the overall relationship among data points when mapping them to a lower-dimensional space. However, these existing methods fail to incorporate the difference in importance among features. To address this problem, we propose a novel meta-method, DimenFix, which can be operated upon any base dimensionality reduction method that involves a gradient-descent-like process. By allowing users to define the importance of different features, which is considered in dimensionality reduction, DimenFix creates new possibilities to visualize and understand a given dataset. Meanwhile, DimenFix does not increase the time cost or reduce the quality of dimensionality reduction with respect to the base dimensionality reduction used.

Transformers have attained superior performance in natural language processing and computer vision. Their self-attention and feedforward layers are overparameterized, limiting inference speed and energy efficiency. Tensor decomposition is a promising technique to reduce parameter redundancy by leveraging tensor algebraic properties to express the parameters in a factorized form. Prior efforts used manual or heuristic factorization settings without hardware-aware customization, resulting in poor hardware efficiencies and large performance degradation. In this work, we propose a hardware-aware tensor decomposition framework, dubbed HEAT, that enables efficient exploration of the exponential space of possible decompositions and automates the choice of tensorization shape and decomposition rank with hardware-aware co-optimization. We jointly investigate tensor contraction path optimizations and a fused Einsum mapping strategy to bridge the gap between theoretical benefits and real hardware efficiency improvement. Our two-stage knowledge distillation flow resolves the trainability bottleneck and thus significantly boosts the final accuracy of factorized Transformers. Overall, we experimentally show that our hardware-aware factorized BERT variants reduce the energy-delay product by 5.7x with less than 1.1% accuracy loss and achieve a better efficiency-accuracy Pareto frontier than hand-tuned and heuristic baselines.

While 3D GANs have recently demonstrated the high-quality synthesis of multi-view consistent images and 3D shapes, they are mainly restricted to photo-realistic human portraits. This paper aims to extend 3D GANs to a different, but meaningful visual form: artistic portrait drawings. However, extending existing 3D GANs to drawings is challenging due to the inevitable geometric ambiguity present in drawings. To tackle this, we present Dr.3D, a novel adaptation approach that adapts an existing 3D GAN to artistic drawings. Dr.3D is equipped with three novel components to handle the geometric ambiguity: a deformation-aware 3D synthesis network, an alternating adaptation of pose estimation and image synthesis, and geometric priors. Experiments show that our approach can successfully adapt 3D GANs to drawings and enable multi-view consistent semantic editing of drawings.

Reinforcement Learning (RL) generally suffers from poor sample complexity, mostly due to the need to exhaustively explore the state space to find good policies. On the other hand, we postulate that expert knowledge of the system to control often allows us to design simple rules we expect good policies to follow at all times. In this work, we hence propose a simple yet effective modification of continuous actor-critic RL frameworks to incorporate such prior knowledge in the learned policies and constrain them to regions of the state space that are deemed interesting, thereby significantly accelerating their convergence. Concretely, we saturate the actions chosen by the agent if they do not comply with our intuition and, critically, modify the gradient update step of the policy to ensure the learning process does not suffer from the saturation step. On a room temperature control simulation case study, these modifications allow agents to converge to well-performing policies up to one order of magnitude faster than classical RL agents while retaining good final performance.

Early-exiting dynamic neural networks (EDNN), as one type of dynamic neural networks, has been widely studied recently. A typical EDNN has multiple prediction heads at different layers of the network backbone. During inference, the model will exit at either the last prediction head or an intermediate prediction head where the prediction confidence is higher than a predefined threshold. To optimize the model, these prediction heads together with the network backbone are trained on every batch of training data. This brings a train-test mismatch problem that all the prediction heads are optimized on all types of data in training phase while the deeper heads will only see difficult inputs in testing phase. Treating training and testing inputs differently at the two phases will cause the mismatch between training and testing data distributions. To mitigate this problem, we formulate an EDNN as an additive model inspired by gradient boosting, and propose multiple training techniques to optimize the model effectively. We name our method BoostNet. Our experiments show it achieves the state-of-the-art performance on CIFAR100 and ImageNet datasets in both anytime and budgeted-batch prediction modes. Our code is released at https://github.com/SHI-Labs/Boosted-Dynamic-Networks.

We present Visuelle 2.0, the first dataset useful for facing diverse prediction problems that a fast-fashion company has to manage routinely. Furthermore, we demonstrate how the use of computer vision is substantial in this scenario. Visuelle 2.0 contains data for 6 seasons / 5355 clothing products of Nuna Lie, a famous Italian company with hundreds of shops located in different areas within the country. In particular, we focus on a specific prediction problem, namely short-observation new product sale forecasting (SO-fore). SO-fore assumes that the season has started and a set of new products is on the shelves of the different stores. The goal is to forecast the sales for a particular horizon, given a short, available past (few weeks), since no earlier statistics are available. To be successful, SO-fore approaches should capture this short past and exploit other modalities or exogenous data. To these aims, Visuelle 2.0 is equipped with disaggregated data at the item-shop level and multi-modal information for each clothing item, allowing computer vision approaches to come into play. The main message that we deliver is that the use of image data with deep networks boosts performances obtained when using the time series in long-term forecasting scenarios, ameliorating the WAPE and MAE by up to 5.48% and 7% respectively compared to competitive baseline methods. The dataset is available at https://humaticslab.github.io/forecasting/visuelle

With the increasing use of Graph Neural Networks (GNNs) in critical real-world applications, several post hoc explanation methods have been proposed to understand their predictions. However, there has been no work in generating explanations on the fly during model training and utilizing them to improve the expressive power of the underlying GNN models. In this work, we introduce a novel explanation-directed neural message passing framework for GNNs, EXPASS (EXplainable message PASSing), which aggregates only embeddings from nodes and edges identified as important by a GNN explanation method. EXPASS can be used with any existing GNN architecture and subgraph-optimizing explainer to learn accurate graph embeddings. We theoretically show that EXPASS alleviates the oversmoothing problem in GNNs by slowing the layer wise loss of Dirichlet energy and that the embedding difference between the vanilla message passing and EXPASS framework can be upper bounded by the difference of their respective model weights. Our empirical results show that graph embeddings learned using EXPASS improve the predictive performance and alleviate the oversmoothing problems of GNNs, opening up new frontiers in graph machine learning to develop explanation-based training frameworks.

The prediction of protein structures from sequences is an important task for function prediction, drug design, and related biological processes understanding. Recent advances have proved the power of language models (LMs) in processing the protein sequence databases, which inherit the advantages of attention networks and capture useful information in learning representations for proteins. The past two years have witnessed remarkable success in tertiary protein structure prediction (PSP), including evolution-based and single-sequence-based PSP. It seems that instead of using energy-based models and sampling procedures, protein language model (pLM)-based pipelines have emerged as mainstream paradigms in PSP. Despite the fruitful progress, the PSP community needs a systematic and up-to-date survey to help bridge the gap between LMs in the natural language processing (NLP) and PSP domains and introduce their methodologies, advancements and practical applications. To this end, in this paper, we first introduce the similarities between protein and human languages that allow LMs extended to pLMs, and applied to protein databases. Then, we systematically review recent advances in LMs and pLMs from the perspectives of network architectures, pre-training strategies, applications, and commonly-used protein databases. Next, different types of methods for PSP are discussed, particularly how the pLM-based architectures function in the process of protein folding. Finally, we identify challenges faced by the PSP community and foresee promising research directions along with the advances of pLMs. This survey aims to be a hands-on guide for researchers to understand PSP methods, develop pLMs and tackle challenging problems in this field for practical purposes.

Graph neural networks (GNNs) are popular weapons for modeling relational data. Existing GNNs are not specified for attribute-incomplete graphs, making missing attribute imputation a burning issue. Until recently, many works notice that GNNs are coupled with spectral concentration, which means the spectrum obtained by GNNs concentrates on a local part in spectral domain, e.g., low-frequency due to oversmoothing issue. As a consequence, GNNs may be seriously flawed for reconstructing graph attributes as graph spectral concentration tends to cause a low imputation precision. In this work, we present a regularized graph autoencoder for graph attribute imputation, named MEGAE, which aims at mitigating spectral concentration problem by maximizing the graph spectral entropy. Notably, we first present the method for estimating graph spectral entropy without the eigen-decomposition of Laplacian matrix and provide the theoretical upper error bound. A maximum entropy regularization then acts in the latent space, which directly increases the graph spectral entropy. Extensive experiments show that MEGAE outperforms all the other state-of-the-art imputation methods on a variety of benchmark datasets.

In medical image analysis, automated segmentation of multi-component anatomical structures, which often have a spectrum of potential anomalies and pathologies, is a challenging task. In this work, we develop a multi-step approach using U-Net-based neural networks to initially detect anomalies (bone marrow lesions, bone cysts) in the distal femur, proximal tibia and patella from 3D magnetic resonance (MR) images of the knee in individuals with varying grades of osteoarthritis. Subsequently, the extracted data are used for downstream tasks involving semantic segmentation of individual bone and cartilage volumes as well as bone anomalies. For anomaly detection, the U-Net-based models were developed to reconstruct the bone profiles of the femur and tibia in images via inpainting so anomalous bone regions could be replaced with close to normal appearances. The reconstruction error was used to detect bone anomalies. A second anomaly-aware network, which was compared to anomaly-na\"ive segmentation networks, was used to provide a final automated segmentation of the femoral, tibial and patellar bones and cartilages from the knee MR images containing a spectrum of bone anomalies. The anomaly-aware segmentation approach provided up to 58% reduction in Hausdorff distances for bone segmentations compared to the results from the anomaly-na\"ive segmentation networks. In addition, the anomaly-aware networks were able to detect bone lesions in the MR images with greater sensitivity and specificity (area under the receiver operating characteristic curve [AUC] up to 0.896) compared to the anomaly-na\"ive segmentation networks (AUC up to 0.874).

Recent progress in neural forecasting accelerated improvements in the performance of large-scale forecasting systems. Yet, long-horizon forecasting remains a very difficult task. Two common challenges afflicting the task are the volatility of the predictions and their computational complexity. We introduce N-HiTS, a model which addresses both challenges by incorporating novel hierarchical interpolation and multi-rate data sampling techniques. These techniques enable the proposed method to assemble its predictions sequentially, emphasizing components with different frequencies and scales while decomposing the input signal and synthesizing the forecast. We prove that the hierarchical interpolation technique can efficiently approximate arbitrarily long horizons in the presence of smoothness. Additionally, we conduct extensive large-scale dataset experiments from the long-horizon forecasting literature, demonstrating the advantages of our method over the state-of-the-art methods, where N-HiTS provides an average accuracy improvement of almost 20% over the latest Transformer architectures while reducing the computation time by an order of magnitude (50 times). Our code is available at bit.ly/3VA5DoT

When presented with a data stream of two statistically dependent variables, predicting the future of one of the variables (the target stream) can benefit from information about both its history and the history of the other variable (the source stream). For example, fluctuations in temperature at a weather station can be predicted using both temperatures and barometric readings. However, a challenge when modelling such data is that it is easy for a neural network to rely on the greatest joint correlations within the target stream, which may ignore a crucial but small information transfer from the source to the target stream. As well, there are often situations where the target stream may have previously been modelled independently and it would be useful to use that model to inform a new joint model. Here, we develop an information bottleneck approach for conditional learning on two dependent streams of data. Our method, which we call Transfer Entropy Bottleneck (TEB), allows one to learn a model that bottlenecks the directed information transferred from the source variable to the target variable, while quantifying this information transfer within the model. As such, TEB provides a useful new information bottleneck approach for modelling two statistically dependent streams of data in order to make predictions about one of them.

Recently, unsupervised learning has made impressive progress on various tasks. Despite the dominance of discriminative models, increasing attention is drawn to representations learned by generative models and in particular, Generative Adversarial Networks (GANs). Previous works on the interpretation of GANs reveal that GANs encode semantics in feature maps in a linearly separable form. In this work, we further find that GAN's features can be well clustered with the linear separability assumption. We propose a novel clustering algorithm, named KLiSH, which leverages the linear separability to cluster GAN's features. KLiSH succeeds in extracting fine-grained semantics of GANs trained on datasets of various objects, e.g., car, portrait, animals, and so on. With KLiSH, we can sample images from GANs along with their segmentation masks and synthesize paired image-segmentation datasets. Using the synthesized datasets, we enable two downstream applications. First, we train semantic segmentation networks on these datasets and test them on real images, realizing unsupervised semantic segmentation. Second, we train image-to-image translation networks on the synthesized datasets, enabling semantic-conditional image synthesis without human annotations.

Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the long-range effect such as Coulomb and Van der Wales potential is not considered in most ML interatomic potentials. To address this issue, we put forward a method that can take long-range effects into account for most ML local interatomic models with the reciprocal space neural network. The structure information in real space is firstly transformed into reciprocal space and then encoded into a reciprocal space potential or a global descriptor with full atomic interactions. The reciprocal space potential and descriptor keep full invariance of Euclidean symmetry and choice of the cell. Benefiting from the reciprocal-space information, ML interatomic models can be extended to describe the long-range potential including not only Coulomb but any other long-range interaction. A model NaCl system considering Coulomb interaction and the GaxNy system with defects are applied to illustrate the advantage of our approach. At the same time, our approach helps to improve the prediction accuracy of some global properties such as the band gap where the full atomic interaction beyond local atomic environments plays a very important role. In summary, our work has expanded the ability of current ML interatomic models and potentials when dealing with the long-range effect, hence paving a new way for accurate prediction of global properties and large-scale dynamic simulations of systems with defects.

In this paper, we consider the estimation of a low Tucker rank tensor from a number of noisy linear measurements. The general problem covers many specific examples arising from applications, including tensor regression, tensor completion, and tensor PCA/SVD. We consider an efficient Riemannian Gauss-Newton (RGN) method for low Tucker rank tensor estimation. Different from the generic (super)linear convergence guarantee of RGN in the literature, we prove the first local quadratic convergence guarantee of RGN for low-rank tensor estimation in the noisy setting under some regularity conditions and provide the corresponding estimation error upper bounds. A deterministic estimation error lower bound, which matches the upper bound, is provided that demonstrates the statistical optimality of RGN. The merit of RGN is illustrated through two machine learning applications: tensor regression and tensor SVD. Finally, we provide the simulation results to corroborate our theoretical findings.

We develop an approach for solving time-consistent risk-sensitive stochastic optimization problems using model-free reinforcement learning (RL). Specifically, we assume agents assess the risk of a sequence of random variables using dynamic convex risk measures. We employ a time-consistent dynamic programming principle to determine the value of a particular policy, and develop policy gradient update rules that aid in obtaining optimal policies. We further develop an actor-critic style algorithm using neural networks to optimize over policies. Finally, we demonstrate the performance and flexibility of our approach by applying it to three optimization problems: statistical arbitrage trading strategies, financial hedging, and obstacle avoidance robot control.

Compared to point estimates calculated by standard neural networks, Bayesian neural networks (BNN) provide probability distributions over the output predictions and model parameters, i.e., the weights. Training the weight distribution of a BNN, however, is more involved due to the intractability of the underlying Bayesian inference problem and thus, requires efficient approximations. In this paper, we propose a novel approach for BNN learning via closed-form Bayesian inference. For this purpose, the calculation of the predictive distribution of the output and the update of the weight distribution are treated as Bayesian filtering and smoothing problems, where the weights are modeled as Gaussian random variables. This allows closed-form expressions for training the network's parameters in a sequential/online fashion without gradient descent. We demonstrate our method on several UCI datasets and compare it to the state of the art.

We introduce an optimal transport-based model for learning a metric tensor from cross-sectional samples of evolving probability measures on a common Riemannian manifold. We neurally parametrize the metric as a spatially-varying matrix field and efficiently optimize our model's objective using a simple alternating scheme. Using this learned metric, we can nonlinearly interpolate between probability measures and compute geodesics on the manifold. We show that metrics learned using our method improve the quality of trajectory inference on scRNA and bird migration data at the cost of little additional cross-sectional data.

The popular LSPE($\lambda$) algorithm for policy evaluation is revisited to derive a concentration bound that gives high probability performance guarantees from some time on.

Predicting neural architecture performance is a challenging task and is crucial to neural architecture design and search. Existing approaches either rely on neural performance predictors which are limited to modeling architectures in a predefined design space involving specific sets of operators and connection rules, and cannot generalize to unseen architectures, or resort to zero-cost proxies which are not always accurate. In this paper, we propose GENNAPE, a Generalized Neural Architecture Performance Estimator, which is pretrained on open neural architecture benchmarks, and aims to generalize to completely unseen architectures through combined innovations in network representation, contrastive pretraining, and fuzzy clustering-based predictor ensemble. Specifically, GENNAPE represents a given neural network as a Computation Graph (CG) of atomic operations which can model an arbitrary architecture. It first learns a graph encoder via Contrastive Learning to encourage network separation by topological features, and then trains multiple predictor heads, which are soft-aggregated according to the fuzzy membership of a neural network. Experiments show that GENNAPE pretrained on NAS-Bench-101 can achieve superior transferability to 5 different public neural network benchmarks, including NAS-Bench-201, NAS-Bench-301, MobileNet and ResNet families under no or minimum fine-tuning. We further introduce 3 challenging newly labelled neural network benchmarks: HiAML, Inception and Two-Path, which can concentrate in narrow accuracy ranges. Extensive experiments show that GENNAPE can correctly discern high-performance architectures in these families. Finally, when paired with a search algorithm, GENNAPE can find architectures that improve accuracy while reducing FLOPs on three families.

Evaluating neural network performance is critical to deep neural network design but a costly procedure. Neural predictors provide an efficient solution by treating architectures as samples and learning to estimate their performance on a given task. However, existing predictors are task-dependent, predominantly estimating neural network performance on image classification benchmarks. They are also search-space dependent; each predictor is designed to make predictions for a specific architecture search space with predefined topologies and set of operations. In this paper, we propose a novel All-in-One Predictor (AIO-P), which aims to pretrain neural predictors on architecture examples from multiple, separate computer vision (CV) task domains and multiple architecture spaces, and then transfer to unseen downstream CV tasks or neural architectures. We describe our proposed techniques for general graph representation, efficient predictor pretraining and knowledge infusion techniques, as well as methods to transfer to downstream tasks/spaces. Extensive experimental results show that AIO-P can achieve Mean Absolute Error (MAE) and Spearman's Rank Correlation (SRCC) below 1% and above 0.5, respectively, on a breadth of target downstream CV tasks with or without fine-tuning, outperforming a number of baselines. Moreover, AIO-P can directly transfer to new architectures not seen during training, accurately rank them and serve as an effective performance estimator when paired with an algorithm designed to preserve performance while reducing FLOPs.

We apply topological data analysis (TDA) to speech classification problems and to the introspection of a pretrained speech model, HuBERT. To this end, we introduce a number of topological and algebraic features derived from Transformer attention maps and embeddings. We show that a simple linear classifier built on top of such features outperforms a fine-tuned classification head. In particular, we achieve an improvement of about $9\%$ accuracy and $5\%$ ERR on four common datasets; on CREMA-D, the proposed feature set reaches a new state of the art performance with accuracy $80.155$. We also show that topological features are able to reveal functional roles of speech Transformer heads; e.g., we find the heads capable to distinguish between pairs of sample sources (natural/synthetic) or voices without any downstream fine-tuning. Our results demonstrate that TDA is a promising new approach for speech analysis, especially for tasks that require structural prediction.

We perform an empirical study of the behaviour of deep networks when pushing its activation functions to become fully linear in some of its feature channels through a sparsity prior on the overall number of nonlinear units in the network. To measure the depth of the resulting partially linearized network, we compute the average number of active nonlinearities encountered along a path in the network graph. In experiments on CNNs with sparsified PReLUs on typical image classification tasks, we make several observations: Under sparsity pressure, the remaining nonlinear units organize into distinct structures, forming core-networks of near constant effective depth and width, which in turn depend on task difficulty. We consistently observe a slow decay of performance with depth until the onset of a rapid collapse in accuracy, allowing for surprisingly shallow networks at moderate losses in accuracy that outperform base-line networks of similar depth, even after increasing width to a comparable number of parameters. In terms of training, we observe a nonlinear advantage: Reducing nonlinearity after training leads to a better performance than before, in line with previous findings in linearized training, but with a gap depending on task difficulty that vanishes for easy problems.

The Coronavirus Disease 2019 (COVID-19) has posed a severe threat to global human health and economic. It is an urgent task to build reliable data-driven prediction models for Covid 19 cases to improve public policy making. However, COVID-19 data shows special transmission characteristics such as significant fluctuations and non-stationarity, which may be difficult to be captured by a single predictive model and poses grand challenges in effective forecasting. In this paper, we proposed a novel Hybrid data-driven model combining Autoregressive model (AR) and long short-term memory neural networks (LSTM). It can be viewed as a new neural network model and the contribution of AR and LSTM is auto tuned in the training procedure. We conduct extensive numerical experiments on data collected from 8 counties of California that display various trends. The numerical results show the Hybrid model' advantages over AR and LSTM by its predictive powers. We show that the Hybrid model achieved 4.195\% MAPE, outperformed the AR 5.629\% and LSTM 5.070\% on average, and provide a discussion on interpretability.

We extend Textual Inversion to learn pseudo-words that represent a concept at different resolutions. This allows us to generate images that use the concept with different levels of detail and also to manipulate different resolutions using language. Once learned, the user can generate images at different levels of agreement to the original concept; "A photo of $S^*(0)$" produces the exact object while the prompt "A photo of $S^*(0.8)$" only matches the rough outlines and colors. Our framework allows us to generate images that use different resolutions of an image (e.g. details, textures, styles) as separate pseudo-words that can be composed in various ways. We open-soure our code in the following URL: https://github.com/giannisdaras/multires_textual_inversion

Electronic health records (EHR) offer unprecedented opportunities for in-depth clinical phenotyping and prediction of clinical outcomes. Combining multiple data sources is crucial to generate a complete picture of disease prevalence, incidence and trajectories. The standard approach to combining clinical data involves collating clinical terms across different terminology systems using curated maps, which are often inaccurate and/or incomplete. Here, we propose sEHR-CE, a novel framework based on transformers to enable integrated phenotyping and analyses of heterogeneous clinical datasets without relying on these mappings. We unify clinical terminologies using textual descriptors of concepts, and represent individuals' EHR as sections of text. We then fine-tune pre-trained language models to predict disease phenotypes more accurately than non-text and single terminology approaches. We validate our approach using primary and secondary care data from the UK Biobank, a large-scale research study. Finally, we illustrate in a type 2 diabetes use case how sEHR-CE identifies individuals without diagnosis that share clinical characteristics with patients.

The continuous rise in CO2 emission into the environment is one of the most crucial issues facing the whole world. Many countries are making crucial decisions to control their carbon footprints to escape some of their catastrophic outcomes. There has been a lot of research going on to project the amount of carbon emissions in the future, which can help us to develop innovative techniques to deal with it in advance. Machine learning is one of the most advanced and efficient techniques for predicting the amount of carbon emissions from current data. This paper provides the methods for predicting carbon emissions (CO2 emissions) for the next few years. The predictions are based on data from the past 50 years. The dataset, which is used for making the prediction, is collected from World Bank datasets. This dataset contains CO2 emissions (metric tons per capita) of all the countries from 1960 to 2018. Our method consists of using machine learning techniques to take the idea of what carbon emission measures will look like in the next ten years and project them onto the dataset taken from the World Bank's data repository. The purpose of this research is to compare how different machine learning models (Decision Tree, Linear Regression, Random Forest, and Support Vector Machine) perform on a similar dataset and measure the difference between their predictions.

Modeling continuous dynamical systems from discretely sampled observations is a fundamental problem in data science. Often, such dynamics are the result of non-local processes that present an integral over time. As such, these systems are modeled with Integro-Differential Equations (IDEs); generalizations of differential equations that comprise both an integral and a differential component. For example, brain dynamics are not accurately modeled by differential equations since their behavior is non-Markovian, i.e. dynamics are in part dictated by history. Here, we introduce the Neural IDE (NIDE), a novel deep learning framework based on the theory of IDEs where integral operators are learned using neural networks. We test NIDE on several toy and brain activity datasets and demonstrate that NIDE outperforms other models. These tasks include time extrapolation as well as predicting dynamics from unseen initial conditions, which we test on whole-cortex activity recordings in freely behaving mice. Further, we show that NIDE can decompose dynamics into their Markovian and non-Markovian constituents via the learned integral operator, which we test on fMRI brain activity recordings of people on ketamine. Finally, the integrand of the integral operator provides a latent space that gives insight into the underlying dynamics, which we demonstrate on wide-field brain imaging recordings. Altogether, NIDE is a novel approach that enables modeling of complex non-local dynamics with neural networks.

The fair-ranking problem, which asks to rank a given set of items to maximize utility subject to group fairness constraints, has received attention in the fairness, information retrieval, and machine learning literature. Recent works, however, observe that errors in socially-salient (including protected) attributes of items can significantly undermine fairness guarantees of existing fair-ranking algorithms and raise the problem of mitigating the effect of such errors. We study the fair-ranking problem under a model where socially-salient attributes of items are randomly and independently perturbed. We present a fair-ranking framework that incorporates group fairness requirements along with probabilistic information about perturbations in socially-salient attributes. We provide provable guarantees on the fairness and utility attainable by our framework and show that it is information-theoretically impossible to significantly beat these guarantees. Our framework works for multiple non-disjoint attributes and a general class of fairness constraints that includes proportional and equal representation. Empirically, we observe that, compared to baselines, our algorithm outputs rankings with higher fairness, and has a similar or better fairness-utility trade-off compared to baselines.

State-of-the-art machine learning (ML) models are highly effective in classifying gait analysis data, however, they lack in providing explanations for their predictions. This "black-box" characteristic makes it impossible to understand on which input patterns, ML models base their predictions. The present study investigates whether Explainable Artificial Intelligence methods, i.e., Layer-wise Relevance Propagation (LRP), can be useful to enhance the explainability of ML predictions in gait classification. The research question was: Which input patterns are most relevant for an automated gender classification model and do they correspond to characteristics identified in the literature? We utilized a subset of the GAITREC dataset containing five bilateral ground reaction force (GRF) recordings per person during barefoot walking of 62 healthy participants: 34 females and 28 males. Each input signal (right and left side) was min-max normalized before concatenation and fed into a multi-layer Convolutional Neural Network (CNN). The classification accuracy was obtained over a stratified ten-fold cross-validation. To identify gender-specific patterns, the input relevance scores were derived using LRP. The mean classification accuracy of the CNN with 83.3% showed a clear superiority over the zero-rule baseline of 54.8%.

Recent development of deep neural networks (DNNs) for tabular learning has largely benefited from the capability of DNNs for automatic feature interaction. However, the heterogeneity nature of tabular features makes such features relatively independent, and developing effective methods to promote tabular feature interaction still remains an open problem. In this paper, we propose a novel Graph Estimator, which automatically estimates the relations among tabular features and builds graphs by assigning edges between related features. Such relation graphs organize independent tabular features into a kind of graph data such that interaction of nodes (tabular features) can be conducted in an orderly fashion. Based on our proposed Graph Estimator, we present a bespoke Transformer network tailored for tabular learning, called T2G-Former, which processes tabular data by performing tabular feature interaction guided by the relation graphs. A specific Cross-level Readout collects salient features predicted by the layers in T2G-Former across different levels, and attains global semantics for final prediction. Comprehensive experiments show that our T2G-Former achieves superior performance among DNNs and is competitive with non-deep Gradient Boosted Decision Tree models.

We investigate ensemble methods for prediction in an online setting. Unlike all the literature in ensembling, for the first time, we introduce a new approach using a meta learner that effectively combines the base model predictions via using a superset of the features that is the union of the base models' feature vectors instead of the predictions themselves. Here, our model does not use the predictions of the base models as inputs to a machine learning algorithm, but choose the best possible combination at each time step based on the state of the problem. We explore three different constraint spaces for the ensembling of the base learners that linearly combines the base predictions, which are convex combinations where the components of the ensembling vector are all nonnegative and sum up to 1; affine combinations where the weight vector components are required to sum up to 1; and the unconstrained combinations where the components are free to take any real value. The constraints are both theoretically analyzed under known statistics and integrated into the learning procedure of the meta learner as a part of the optimization in an automated manner. To show the practical efficiency of the proposed method, we employ a gradient-boosted decision tree and a multi-layer perceptron separately as the meta learners. Our framework is generic so that one can use other machine learning architectures as the ensembler as long as they allow for a custom differentiable loss for minimization. We demonstrate the learning behavior of our algorithm on synthetic data and the significant performance improvements over the conventional methods over various real life datasets, extensively used in the well-known data competitions. Furthermore, we openly share the source code of the proposed method to facilitate further research and comparison.

Surrogate models have shown to be an extremely efficient aid in solving engineering problems that require repeated evaluations of an expensive computational model. They are built by sparsely evaluating the costly original model and have provided a way to solve otherwise intractable problems. A crucial aspect in surrogate modelling is the assumption of smoothness and regularity of the model to approximate. This assumption is however not always met in reality. For instance in civil or mechanical engineering, some models may present discontinuities or non-smoothness, e.g., in case of instability patterns such as buckling or snap-through. Building a single surrogate model capable of accounting for these fundamentally different behaviors or discontinuities is not an easy task. In this paper, we propose a three-stage approach for the approximation of non-smooth functions which combines clustering, classification and regression. The idea is to split the space following the localized behaviors or regimes of the system and build local surrogates that are eventually assembled. A sequence of well-known machine learning techniques are used: Dirichlet process mixtures models (DPMM), support vector machines and Gaussian process modelling. The approach is tested and validated on two analytical functions and a finite element model of a tensile membrane structure.

Machine learning models are frequently employed to perform either purely physics-free or hybrid downscaling of climate data. However, the majority of these implementations operate over relatively small downscaling factors of about 4--6x. This study examines the ability of convolutional neural networks (CNN) to downscale surface wind speed data from three different coarse resolutions (25km, 48km, and 100km side-length grid cells) to 3km and additionally focuses on the ability to recover subgrid-scale variability. Within each downscaling factor, namely 8x, 16x, and 32x, we consider models that produce fine-scale wind speed predictions as functions of different input features: coarse wind fields only; coarse wind and fine-scale topography; and coarse wind, topography, and temporal information in the form of a timestamp. Furthermore, we train one model at 25km to 3km resolution whose fine-scale outputs are probability density function parameters through which sample wind speeds can be generated. All CNN predictions performed on one out-of-sample data outperform classical interpolation. Models with coarse wind and fine topography are shown to exhibit the best performance compared to other models operating across the same downscaling factor. Our timestamp encoding results in lower out-of-sample generalizability compared to other input configurations. Overall, the downscaling factor plays the largest role in model performance.

Head and neck cancers are the fifth most common cancer worldwide, and recently, analysis of Positron Emission Tomography (PET) and Computed Tomography (CT) images has been proposed to identify patients with a prognosis. Even though the results look promising, more research is needed to further validate and improve the results. This paper presents the work done by team MLC for the 2022 version of the HECKTOR grand challenge held at MICCAI 2022. For Task 1, the automatic segmentation task, our approach was, in contrast to earlier solutions using 3D segmentation, to keep it as simple as possible using a 2D model, analyzing every slice as a standalone image. In addition, we were interested in understanding how different modalities influence the results. We proposed two approaches; one using only the CT scans to make predictions and another using a combination of the CT and PET scans. For Task 2, the prediction of recurrence-free survival, we first proposed two approaches, one where we only use patient data and one where we combined the patient data with segmentations from the image model. For the prediction of the first two approaches, we used Random Forest. In our third approach, we combined patient data and image data using XGBoost. Low kidney function might worsen cancer prognosis. In this approach, we therefore estimated the kidney function of the patients and included it as a feature. Overall, we conclude that our simple methods were not able to compete with the highest-ranking submissions, but we still obtained reasonably good scores. We also got interesting insights into how the combination of different modalities can influence the segmentation and predictions.

We have developed a model for online continual or lifelong reinforcement learning (RL) inspired on the insect brain. Our model leverages the offline training of a feature extraction and a common general policy layer to enable the convergence of RL algorithms in online settings. Sharing a common policy layer across tasks leads to positive backward transfer, where the agent continuously improved in older tasks sharing the same underlying general policy. Biologically inspired restrictions to the agent's network are key for the convergence of RL algorithms. This provides a pathway towards efficient online RL in resource-constrained scenarios.

In recent years, multi-scale generative adversarial networks (GANs) have been proposed to build generalized image processing models based on single sample. Constraining on the sample size, multi-scale GANs have much difficulty converging to the global optimum, which ultimately leads to limitations in their capabilities. In this paper, we pioneered the introduction of PAC-Bayes generalized bound theory into the training analysis of specific models under different adversarial training methods, which can obtain a non-vacuous upper bound on the generalization error for the specified multi-scale GAN structure. Based on the drastic changes we found of the generalization error bound under different adversarial attacks and different training states, we proposed an adaptive training method which can greatly improve the image manipulation ability of multi-scale GANs. The final experimental results show that our adaptive training method in this paper has greatly contributed to the improvement of the quality of the images generated by multi-scale GANs on several image manipulation tasks. In particular, for the image super-resolution restoration task, the multi-scale GAN model trained by the proposed method achieves a 100% reduction in natural image quality evaluator (NIQE) and a 60% reduction in root mean squared error (RMSE), which is better than many models trained on large-scale datasets.

With a few exceptions, work in offline reinforcement learning (RL) has so far assumed that there is no confounding. In a classical regression setting, confounders introduce omitted variable bias and inhibit the identification of causal effects. In offline RL, they prevent the identification of a policy's value, and therefore make it impossible to perform policy improvement. Using conventional methods in offline RL in the presence of confounding can therefore not only lead to poor decisions and poor policies, but can also have disastrous effects in applications such as healthcare and education. We provide approaches for both off-policy evaluation (OPE) and local policy optimization in the settings of i.i.d. and global confounders. Theoretical and empirical results confirm the validity and viability of these methods.

With advanced imaging, sequencing, and profiling technologies, multiple omics data become increasingly available and hold promises for many healthcare applications such as cancer diagnosis and treatment. Multimodal learning for integrative multi-omics analysis can help researchers and practitioners gain deep insights into human diseases and improve clinical decisions. However, several challenges are hindering the development in this area, including the availability of easily accessible open-source tools. This survey aims to provide an up-to-date overview of the data challenges, fusion approaches, datasets, and software tools from several new perspectives. We identify and investigate various omics data challenges that can help us understand the field better. We categorize fusion approaches comprehensively to cover existing methods in this area. We collect existing open-source tools to facilitate their broader utilization and development. We explore a broad range of omics data modalities and a list of accessible datasets. Finally, we summarize future directions that can potentially address existing gaps and answer the pressing need to advance multimodal learning for multi-omics data analysis.  ( 2 min )

The time-series forecasting (TSF) problem is a traditional problem in the field of artificial intelligence. Models such as Recurrent Neural Network (RNN), Long Short Term Memory (LSTM), and GRU (Gate Recurrent Units) have contributed to improving the predictive accuracy of TSF. Furthermore, model structures have been proposed to combine time-series decomposition methods, such as seasonal-trend decomposition using Loess (STL) to ensure improved predictive accuracy. However, because this approach is learned in an independent model for each component, it cannot learn the relationships between time-series components. In this study, we propose a new neural architecture called a correlation recurrent unit (CRU) that can perform time series decomposition within a neural cell and learn correlations (autocorrelation and correlation) between each decomposition component. The proposed neural architecture was evaluated through comparative experiments with previous studies using five univariate time-series datasets and four multivariate time-series data. The results showed that long- and short-term predictive performance was improved by more than 10%. The experimental results show that the proposed CRU is an excellent method for TSF problems compared to other neural architectures.  ( 2 min )

Graph Neural Networks (GNNs) are prominent in handling sparse and unstructured data efficiently and effectively. Specifically, GNNs were shown to be highly effective for node classification tasks, where labelled information is available for only a fraction of the nodes. Typically, the optimization process, through the objective function, considers only labelled nodes while ignoring the rest. In this paper, we propose novel objective terms for the training of GNNs for node classification, aiming to exploit all the available data and improve accuracy. Our first term seeks to maximize the mutual information between node and label features, considering both labelled and unlabelled nodes in the optimization process. Our second term promotes anisotropic smoothness in the prediction maps. Lastly, we propose a cross-validating gradients approach to enhance the learning from labelled data. Our proposed objectives are general and can be applied to various GNNs and require no architectural modifications. Extensive experiments demonstrate our approach using popular GNNs like GCN, GAT and GCNII, reading a consistent and significant accuracy improvement on 10 real-world node classification datasets.  ( 2 min )

Federated learning (FL) has emerged as a solution to deal with the risk of privacy leaks in machine learning training. This approach allows a variety of mobile devices to collaboratively train a machine learning model without sharing the raw on-device training data with the cloud. However, efficient edge deployment of FL is challenging because of the system/data heterogeneity and runtime variance. This paper optimizes the energy-efficiency of FL use cases while guaranteeing model convergence, by accounting for the aforementioned challenges. We propose FedGPO based on a reinforcement learning, which learns how to identify optimal global parameters (B, E, K) for each FL aggregation round adapting to the system/data heterogeneity and stochastic runtime variance. In our experiments, FedGPO improves the model convergence time by 2.4 times, and achieves 3.6 times higher energy efficiency over the baseline settings, respectively.  ( 2 min )

Causal phenomena associated with rare events frequently occur across a wide range of engineering and mathematical problems, such as risk-sensitive safety analysis, accident analysis and prevention, and extreme value theory. However, current methods for causal discovery are often unable to uncover causal links between random variables that manifest only when the variables first experience low-probability realizations. To address this issue, we introduce a novel algorithm that performs statistical independence tests on data collected from time-invariant dynamical systems in which rare but consequential events occur. We seek to understand if the state of the dynamical system causally affects the likelihood of the rare event. In particular, we exploit the time-invariance of the underlying data to superimpose the occurrences of rare events, thus creating a new dataset, with rare events are better represented, on which conditional independence tests can be more efficiently performed. We provide non-asymptotic bounds for the consistency of our algorithm, and validate the performance of our algorithm across various simulated scenarios, with applications to traffic accidents.  ( 2 min )

An undirected weighted graph (UWG) is frequently adopted to describe the interactions among a solo set of nodes from real applications, such as the user contact frequency from a social network services system. A graph convolutional network (GCN) is widely adopted to perform representation learning to a UWG for subsequent pattern analysis tasks such as clustering or missing data estimation. However, existing GCNs mostly neglects the latent collaborative information hidden in its connected node pairs. To address this issue, this study proposes to model the node collaborations via a symmetric latent factor analysis model, and then regards it as a node-collaboration module for supplementing the collaboration loss in a GCN. Based on this idea, a Node-collaboration-informed Graph Convolutional Network (NGCN) is proposed with three-fold ideas: a) Learning latent collaborative information from the interaction of node pairs via a node-collaboration module; b) Building the residual connection and weighted representation propagation to obtain high representation capacity; and c) Implementing the model optimization in an end-to-end fashion to achieve precise representation to the target UWG. Empirical studies on UWGs emerging from real applications demonstrate that owing to its efficient incorporation of node-collaborations, the proposed NGCN significantly outperforms state-of-the-art GCNs in addressing the task of missing weight estimation. Meanwhile, its good scalability ensures its compatibility with more advanced GCN extensions, which will be further investigated in our future studies.  ( 2 min )

We introduce an unsupervised learning approach that combines the truncated singular value decomposition with convex clustering to estimate within-cluster directions of maximum variance/covariance (in the variables) while simultaneously hierarchically clustering (on observations). In contrast to previous work on joint clustering and embedding, our approach has a straightforward formulation, is readily scalable via distributed optimization, and admits a direct interpretation as hierarchically clustered principal component analysis (PCA) or hierarchically clustered canonical correlation analysis (CCA). Through numerical experiments and real-world examples relevant to precision medicine, we show that our approach outperforms traditional and contemporary clustering methods on underdetermined problems ($p \gg N$ with tens of observations) and scales to large datasets (e.g., $N=100,000$; $p=1,000$) while yielding interpretable dendrograms of hierarchical per-cluster principal components or canonical variates.  ( 2 min )

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying deep generative models for three-dimensional (3D) molecular design conditioned on protein pockets to solve SBDD has attracted much attention, but their formulation as probabilistic modeling often leads to unsatisfactory optimization performance. On the other hand, traditional combinatorial optimization methods such as genetic algorithms (GA) have demonstrated state-of-the-art performance in various molecular optimization tasks. However, they do not utilize protein target structure to inform design steps but rely on a random-walk-like exploration, which leads to unstable performance and no knowledge transfer between different tasks despite the similar binding physics. To achieve a more stable and efficient SBDD, we propose Reinforced Genetic Algorithm (RGA) that uses neural models to prioritize the profitable design steps and suppress random-walk behavior. The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization. We conduct thorough empirical studies on optimizing binding affinity to various disease targets and show that RGA outperforms the baselines in terms of docking scores and is more robust to random initializations. The ablation study also indicates that the training on different targets helps improve performance by leveraging the shared underlying physics of the binding processes. The code is available at https://github.com/futianfan/reinforced-genetic-algorithm.  ( 2 min )

Fine-tuning pre-trained language models (PLMs) achieves impressive performance on a range of downstream tasks, and their sizes have consequently been getting bigger. Since a different copy of the model is required for each task, this paradigm is infeasible for storage-constrained edge devices like mobile phones. In this paper, we propose SPARTAN, a parameter efficient (PE) and computationally fast architecture for edge devices that adds hierarchically organized sparse memory after each Transformer layer. SPARTAN freezes the PLM parameters and fine-tunes only its memory, thus significantly reducing storage costs by re-using the PLM backbone for different tasks. SPARTAN contains two levels of memory, with only a sparse subset of parents being chosen in the first level for each input, and children cells corresponding to those parents being used to compute an output representation. This sparsity combined with other architecture optimizations improves SPARTAN's throughput by over 90% during inference on a Raspberry Pi 4 when compared to PE baselines (adapters) while also outperforming the latter by 0.1 points on the GLUE benchmark. Further, it can be trained 34% faster in a few-shot setting, while performing within 0.9 points of adapters. Qualitative analysis shows that different parent cells in SPARTAN specialize in different topics, thus dividing responsibility efficiently.  ( 2 min )

Existing statistical methods can be used to estimate a policy, or a mapping from covariates to decisions, which can then instruct decision makers. There is great interest in using such data-driven policies in healthcare. In healthcare, however, it is often important to explain to the healthcare provider, and to the patient, how a new policy differs from the current standard of care. This end is facilitated if one can pinpoint the aspects (i.e., parameters) of the policy that change most when moving from the standard of care to the new, suggested policy. To this end, we adapt ideas from Trust Region Policy Optimization. In our work, however, unlike in Trust Region Policy Optimization, the difference between the suggested policy and standard of care is required to be sparse, aiding with interpretability. In particular, we trade off between maximizing expected reward and minimizing the $L_1$ norm divergence between the parameters of the two policies. This yields "relative sparsity," where, as a function of a tuning parameter, $\lambda$, we can approximately control the number of parameters in our suggested policy that differ from their counterparts in the standard of care. We develop our methodology for the observational data setting. We propose a problem-specific criterion for selecting $\lambda$, perform simulations, and illustrate our method with a real, observational healthcare dataset, deriving a policy that is easy to explain in the context of the current standard of care. Our work promotes the adoption of data-driven decision aids, which have great potential to improve health outcomes.  ( 2 min )

Denoising diffusion models (DDMs) have led to staggering performance leaps in image generation, editing and restoration. However, existing DDMs use very large datasets for training. Here, we introduce a framework for training a DDM on a single image. Our method, which we coin SinDDM, learns the internal statistics of the training image by using a multi-scale diffusion process. To drive the reverse diffusion process, we use a fully-convolutional light-weight denoiser, which is conditioned on both the noise level and the scale. This architecture allows generating samples of arbitrary dimensions, in a coarse-to-fine manner. As we illustrate, SinDDM generates diverse high-quality samples, and is applicable in a wide array of tasks, including style transfer and harmonization. Furthermore, it can be easily guided by external supervision. Particularly, we demonstrate text-guided generation from a single image using a pre-trained CLIP model.  ( 2 min )

Process mining is a methodology for the derivation and analysis of process models based on the event log. When process mining is employed to analyze business processes, the process discovery step, the conformance checking step, and the enhancements step are repeated. If a user wants to analyze a process from multiple perspectives (such as activity perspectives, originator perspectives, and time perspectives), the above procedure, inconveniently, has to be repeated over and over again. Although past studies involving process mining have applied detailed stepwise methodologies, no attempt has been made to incorporate and optimize multi-perspective process mining procedures. This paper contributes to developing a solution approach to this problem. First, we propose an automatic discovery framework of a multi-perspective process model based on deep Q-Learning. Our Dual Experience Replay with Experience Distribution (DERED) approach can automatically perform process model discovery steps, conformance check steps, and enhancements steps. Second, we propose a new method that further optimizes the experience replay (ER) method, one of the key algorithms of deep Q-learning, to improve the learning performance of reinforcement learning agents. Finally, we validate our approach using six real-world event datasets collected in port logistics, steel manufacturing, finance, IT, and government administration. We show that our DERED approach can provide users with multi-perspective, high-quality process models that can be employed more conveniently for multi-perspective process mining.  ( 2 min )

We demonstrate the use of a probabilistic machine learning technique to develop stochastic parameterizations of atmospheric column-physics. After suitable preprocessing of NASA's Modern-Era Retrospective analysis for Research and Applications, version 2 (MERRA2) data to minimize the effects of high-frequency, high-wavenumber component of MERRA2 estimate of vertical velocity, we use generative adversarial networks to learn the probability distribution of vertical profiles of diabatic sources conditioned on vertical profiles of temperature and humidity. This may be viewed as an improvement over previous similar but deterministic approaches that seek to alleviate both, shortcomings of human-designed physics parameterizations, and the computational demand of the "physics" step in climate models.  ( 2 min )

Modern Deep Learning (DL) models have grown to sizes requiring massive clusters of specialized, high-end nodes to train. Designing such clusters to maximize both performance and utilization to amortize their steep cost is a challenging task requiring careful balance of compute, memory, and network resources. Moreover, a plethora of each model's tuning knobs drastically affect the performance, with optimal values often depending on the underlying cluster's characteristics, which necessitates a complex cluster-workload co-design process. To facilitate the design space exploration of such massive DL training clusters, we introduce COMET a holistic cluster design methodology and workflow to jointly study the impact of parallelization strategies and key cluster resource provisioning on the performance of distributed DL training. We develop a step-by-step process to establish a reusable and flexible methodology, and demonstrate its application with a case study of training a Transformer-1T model on a cluster of variable compute, memory, and network resources. Our case study demonstrates COMET's utility in identifying promising architectural optimization directions and guiding system designers in configuring key model and cluster parameters.  ( 2 min )

Both classical Fourier transform-based methods and neural network methods are widely used in image processing tasks. The former has better interpretability, whereas the latter often achieves better performance in practice. This paper introduces ButterflyNet2D, a regular CNN with sparse cross-channel connections. A Fourier initialization strategy for ButterflyNet2D is proposed to approximate Fourier transforms. Numerical experiments validate the accuracy of ButterflyNet2D approximating both the Fourier and the inverse Fourier transforms. Moreover, through four image processing tasks and image datasets, we show that training ButterflyNet2D from Fourier initialization does achieve better performance than random initialized neural networks.  ( 2 min )

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well-aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential "flattening" of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well-approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data.  ( 2 min )

Over-parameterization of deep neural networks (DNNs) has shown high prediction accuracy for many applications. Although effective, the large number of parameters hinders its popularity on resource-limited devices and has an outsize environmental impact. Sparse training (using a fixed number of nonzero weights in each iteration) could significantly mitigate the training costs by reducing the model size. However, existing sparse training methods mainly use either random-based or greedy-based drop-and-grow strategies, resulting in local minimal and low accuracy. In this work, to assist explainable sparse training, we propose important weights Exploitation and coverage Exploration to characterize Dynamic Sparse Training (DST-EE), and provide quantitative analysis of these two metrics. We further design an acquisition function and provide the theoretical guarantees for the proposed method and clarify its convergence property. Experimental results show that sparse models (up to 98\% sparsity) obtained by our proposed method outperform the SOTA sparse training methods on a wide variety of deep learning tasks. On VGG-19 / CIFAR-100, ResNet-50 / CIFAR-10, ResNet-50 / CIFAR-100, our method has even higher accuracy than dense models. On ResNet-50 / ImageNet, the proposed method has up to 8.2\% accuracy improvement compared to SOTA sparse training methods.  ( 2 min )

Brain tumor classification is crucial for clinical analysis and an effective treatment plan to cure patients. Deep learning models help radiologists to accurately and efficiently analyze tumors without manual intervention. However, brain tumor analysis is challenging because of its complex structure, texture, size, location, and appearance. Therefore, a novel deep residual and regional-based Res-BRNet Convolutional Neural Network (CNN) is developed for effective brain tumor (Magnetic Resonance Imaging) MRI classification. The developed Res-BRNet employed Regional and boundary-based operations in a systematic order within the modified spatial and residual blocks. Moreover, the spatial block extract homogeneity and boundary-defined features at the abstract level. Furthermore, the residual blocks employed at the target level significantly learn local and global texture variations of different classes of brain tumors. The efficiency of the developed Res-BRNet is evaluated on a standard dataset; collected from Kaggle and Figshare containing various tumor categories, including meningioma, glioma, pituitary, and healthy images. Experiments prove that the developed Res-BRNet outperforms the standard CNN models and attained excellent performances (accuracy: 98.22%, sensitivity: 0.9811, F-score: 0.9841, and precision: 0.9822) on challenging datasets. Additionally, the performance of the proposed Res-BRNet indicates a strong potential for medical image-based disease analyses.  ( 2 min )

Learning good representation of giga-pixel level whole slide pathology images (WSI) for downstream tasks is critical. Previous studies employ multiple instance learning (MIL) to represent WSIs as bags of sampled patches because, for most occasions, only slide-level labels are available, and only a tiny region of the WSI is disease-positive area. However, WSI representation learning still remains an open problem due to: (1) patch sampling on a higher resolution may be incapable of depicting microenvironment information such as the relative position between the tumor cells and surrounding tissues, while patches at lower resolution lose the fine-grained detail; (2) extracting patches from giant WSI results in large bag size, which tremendously increases the computational cost. To solve the problems, this paper proposes a hierarchical-based multimodal transformer framework that learns a hierarchical mapping between pathology images and corresponding genes. Precisely, we randomly extract instant-level patch features from WSIs with different magnification. Then a co-attention mapping between imaging and genomics is learned to uncover the pairwise interaction and reduce the space complexity of imaging features. Such early fusion makes it computationally feasible to use MIL Transformer for the survival prediction task. Our architecture requires fewer GPU resources compared with benchmark methods while maintaining better WSI representation ability. We evaluate our approach on five cancer types from the Cancer Genome Atlas database and achieved an average c-index of $0.673$, outperforming the state-of-the-art multimodality methods.  ( 2 min )

The GLOM architecture proposed by Hinton [2021] is a recurrent neural network for parsing an image into a hierarchy of wholes and parts. When a part is ambiguous, GLOM assumes that the ambiguity can be resolved by allowing the part to make multi-modal predictions for the pose and identity of the whole to which it belongs and then using attention to similar predictions coming from other possibly ambiguous parts to settle on a common mode that is predicted by several different parts. In this study, we describe a highly simplified version of GLOM that allows us to assess the effectiveness of this way of dealing with ambiguity. Our results show that, with supervised training, GLOM is able to successfully form islands of very similar embedding vectors for all of the locations occupied by the same object and it is also robust to strong noise injections in the input and to out-of-distribution input transformations.  ( 2 min )

Compared to point estimates calculated by standard neural networks, Bayesian neural networks (BNN) provide probability distributions over the output predictions and model parameters, i.e., the weights. Training the weight distribution of a BNN, however, is more involved due to the intractability of the underlying Bayesian inference problem and thus, requires efficient approximations. In this paper, we propose a novel approach for BNN learning via closed-form Bayesian inference. For this purpose, the calculation of the predictive distribution of the output and the update of the weight distribution are treated as Bayesian filtering and smoothing problems, where the weights are modeled as Gaussian random variables. This allows closed-form expressions for training the network's parameters in a sequential/online fashion without gradient descent. We demonstrate our method on several UCI datasets and compare it to the state of the art.

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

With advanced imaging, sequencing, and profiling technologies, multiple omics data become increasingly available and hold promises for many healthcare applications such as cancer diagnosis and treatment. Multimodal learning for integrative multi-omics analysis can help researchers and practitioners gain deep insights into human diseases and improve clinical decisions. However, several challenges are hindering the development in this area, including the availability of easily accessible open-source tools. This survey aims to provide an up-to-date overview of the data challenges, fusion approaches, datasets, and software tools from several new perspectives. We identify and investigate various omics data challenges that can help us understand the field better. We categorize fusion approaches comprehensively to cover existing methods in this area. We collect existing open-source tools to facilitate their broader utilization and development. We explore a broad range of omics data modalities and a list of accessible datasets. Finally, we summarize future directions that can potentially address existing gaps and answer the pressing need to advance multimodal learning for multi-omics data analysis.

Controllable image synthesis with user scribbles has gained huge public interest with the recent advent of text-conditioned latent diffusion models. The user scribbles control the color composition while the text prompt provides control over the overall image semantics. However, we note that prior works in this direction suffer from an intrinsic domain shift problem, wherein the generated outputs often lack details and resemble simplistic representations of the target domain. In this paper, we propose a novel guided image synthesis framework, which addresses this problem by modeling the output image as the solution of a constrained optimization problem. We show that while computing an exact solution to the optimization is infeasible, an approximation of the same can be achieved while just requiring a single pass of the reverse diffusion process. Additionally, we show that by simply defining a cross-attention based correspondence between the input text tokens and the user stroke-painting, the user is also able to control the semantics of different painted regions without requiring any conditional training or finetuning. Human user study results show that the proposed approach outperforms the previous state-of-the-art by over 85.32% on the overall user satisfaction scores. Project page for our paper is available at https://1jsingh.github.io/gradop.

Suppose we observe a random vector $X$ from some distribution $P$ in a known family with unknown parameters. We ask the following question: when is it possible to split $X$ into two parts $f(X)$ and $g(X)$ such that neither part is sufficient to reconstruct $X$ by itself, but both together can recover $X$ fully, and the joint distribution of $(f(X),g(X))$ is tractable? As one example, if $X=(X_1,\dots,X_n)$ and $P$ is a product distribution, then for any $m<n$, we can split the sample to define $f(X)=(X_1,\dots,X_m)$ and $g(X)=(X_{m+1},\dots,X_n)$. Rasines and Young (2021) offers an alternative route of accomplishing this task through randomization of $X$ with additive Gaussian noise which enables post-selection inference in finite samples for Gaussian distributed data and asymptotically for non-Gaussian additive models. In this paper, we offer a more general methodology for achieving such a split in finite samples by borrowing ideas from Bayesian inference to yield a (frequentist) solution that can be viewed as a continuous analog of data splitting. We call our method data fission, as an alternative to data splitting, data carving and p-value masking. We exemplify the method on a few prototypical applications, such as post-selection inference for trend filtering and other regression problems.  ( 2 min )

Multi-task learning (MTL) aims to improve the performance of multiple related prediction tasks by leveraging useful information from them. Due to their flexibility and ability to reduce unknown coefficients substantially, the task-clustering-based MTL approaches have attracted considerable attention. Motivated by the idea of semisoft clustering of data, we propose a semisoft task clustering approach, which can simultaneously reveal the task cluster structure for both pure and mixed tasks as well as select the relevant features. The main assumption behind our approach is that each cluster has some pure tasks, and each mixed task can be represented by a linear combination of pure tasks in different clusters. To solve the resulting non-convex constrained optimization problem, we design an efficient three-step algorithm. The experimental results based on synthetic and real-world datasets validate the effectiveness and efficiency of the proposed approach. Finally, we extend the proposed approach to a robust task clustering problem.  ( 2 min )

To rigorously certify the robustness of neural networks to adversarial perturbations, most state-of-the-art techniques rely on a triangle-shaped linear programming (LP) relaxation of the ReLU activation. While the LP relaxation is exact for a single neuron, recent results suggest that it faces an inherent "convex relaxation barrier" as additional activations are added, and as the attack budget is increased. In this paper, we propose a nonconvex relaxation for the ReLU relaxation, based on a low-rank restriction of a semidefinite programming (SDP) relaxation. We show that the nonconvex relaxation has a similar complexity to the LP relaxation, but enjoys improved tightness that is comparable to the much more expensive SDP relaxation. Despite nonconvexity, we prove that the verification problem satisfies constraint qualification, and therefore a Riemannian staircase approach is guaranteed to compute a near-globally optimal solution in polynomial time. Our experiments provide evidence that our nonconvex relaxation almost completely overcome the "convex relaxation barrier" faced by the LP relaxation.  ( 2 min )

Kleinberg's axioms for distance based clustering proved to be contradictory. Various efforts have been made to overcome this problem. Here we make an attempt to handle the issue by embedding in high-dimensional space and granting wide gaps between clusters.  ( 2 min )

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the structure of the drug, resulting in a loss of information. Graph neural networks have seen great success in recent years, thanks to their ability of exploiting the information conveyed by the graph structure and labels. These models have been used in a wide variety of biological applications, among which the prediction of drug side-effects on a large knowledge graph. Exploiting the molecular graph encoding the structure of the drug represents a novel approach, in which the problem is formulated as a multi-class multi-label graph-focused classification. We developed a methodology to carry out this task, using recurrent Graph Neural Networks, and building a dataset from freely accessible and well established data sources. The results show that our method has an improved classification capability, under many parameters and metrics, with respect to previously available predictors.  ( 2 min )

We introduce an optimal transport-based model for learning a metric tensor from cross-sectional samples of evolving probability measures on a common Riemannian manifold. We neurally parametrize the metric as a spatially-varying matrix field and efficiently optimize our model's objective using a simple alternating scheme. Using this learned metric, we can nonlinearly interpolate between probability measures and compute geodesics on the manifold. We show that metrics learned using our method improve the quality of trajectory inference on scRNA and bird migration data at the cost of little additional cross-sectional data.  ( 2 min )

We study differentially private (DP) stochastic optimization (SO) with loss functions whose worst-case Lipschitz parameter over all data points may be extremely large. To date, the vast majority of work on DP SO assumes that the loss is uniformly Lipschitz continuous over data (i.e. stochastic gradients are uniformly bounded over all data points). While this assumption is convenient, it often leads to pessimistic excess risk bounds. In many practical problems, the worst-case Lipschitz parameter of the loss over all data points may be extremely large due to outliers. In such cases, the error bounds for DP SO, which scale with the worst-case Lipschitz parameter of the loss, are vacuous. To address these limitations, this work provides near-optimal excess risk bounds that do not depend on the uniform Lipschitz parameter of the loss. Building on a recent line of work [WXDX20, KLZ22], we assume that stochastic gradients have bounded $k$-th order moments for some $k \geq 2$. Compared with works on uniformly Lipschitz DP SO, our excess risk scales with the $k$-th moment bound instead of the uniform Lipschitz parameter of the loss, allowing for significantly faster rates in the presence of outliers and/or heavy-tailed data. For convex and strongly convex loss functions, we provide the first asymptotically optimal excess risk bounds (up to a logarithmic factor). In contrast to [WXDX20, KLZ22], our bounds do not require the loss function to be differentiable/smooth. We also devise an accelerated algorithm for smooth losses that runs in linear time and has excess risk that is tight in certain practical parameter regimes. Additionally, our work is the first to address non-convex non-uniformly Lipschitz loss functions satisfying the Proximal-PL inequality; this covers some practical machine learning models. Our Proximal-PL algorithm has near-optimal excess risk.  ( 3 min )

This paper provides estimation and inference methods for a conditional average treatment effects (CATE) characterized by a high-dimensional parameter in both homogeneous cross-sectional and unit-heterogeneous dynamic panel data settings. In our leading example, we model CATE by interacting the base treatment variable with explanatory variables. The first step of our procedure is orthogonalization, where we partial out the controls and unit effects from the outcome and the base treatment and take the cross-fitted residuals. This step uses a novel generic cross-fitting method we design for weakly dependent time series and panel data. This method "leaves out the neighbors" when fitting nuisance components, and we theoretically power it by using Strassen's coupling. As a result, we can rely on any modern machine learning method in the first step, provided it learns the residuals well enough. Second, we construct an orthogonal (or residual) learner of CATE -- the Lasso CATE -- that regresses the outcome residual on the vector of interactions of the residualized treatment with explanatory variables. If the complexity of CATE function is simpler than that of the first-stage regression, the orthogonal learner converges faster than the single-stage regression-based learner. Third, we perform simultaneous inference on parameters of the CATE function using debiasing. We also can use ordinary least squares in the last two steps when CATE is low-dimensional. In heterogeneous panel data settings, we model the unobserved unit heterogeneity as a weakly sparse deviation from Mundlak (1978)'s model of correlated unit effects as a linear function of time-invariant covariates and make use of L1-penalization to estimate these models. We demonstrate our methods by estimating price elasticities of groceries based on scanner data. We note that our results are new even for the cross-sectional (i.i.d) case.  ( 3 min )

We focus on the continual learning problem where the tasks arrive sequentially and the aim is to perform well on the newly arrived task without performance degradation on the previously seen tasks. In contrast to the continual learning literature focusing on the centralized setting, we investigate the distributed estimation framework. We consider the well-established distributed learning algorithm \cocoa{}. We derive closed form expressions for the iterations for the overparametrized case. We illustrate the convergence and the error performance of the algorithm based on the over/under-parametrization of the problem. Our results show that depending on the problem dimensions and data generation assumptions, \cocoa{} can perform continual learning over a sequence of tasks, i.e., it can learn a new task without forgetting previously learned tasks, with access only to one task at a time.  ( 2 min )

In this paper, we consider the estimation of a low Tucker rank tensor from a number of noisy linear measurements. The general problem covers many specific examples arising from applications, including tensor regression, tensor completion, and tensor PCA/SVD. We consider an efficient Riemannian Gauss-Newton (RGN) method for low Tucker rank tensor estimation. Different from the generic (super)linear convergence guarantee of RGN in the literature, we prove the first local quadratic convergence guarantee of RGN for low-rank tensor estimation in the noisy setting under some regularity conditions and provide the corresponding estimation error upper bounds. A deterministic estimation error lower bound, which matches the upper bound, is provided that demonstrates the statistical optimality of RGN. The merit of RGN is illustrated through two machine learning applications: tensor regression and tensor SVD. Finally, we provide the simulation results to corroborate our theoretical findings.  ( 2 min )

Surrogate models have shown to be an extremely efficient aid in solving engineering problems that require repeated evaluations of an expensive computational model. They are built by sparsely evaluating the costly original model and have provided a way to solve otherwise intractable problems. A crucial aspect in surrogate modelling is the assumption of smoothness and regularity of the model to approximate. This assumption is however not always met in reality. For instance in civil or mechanical engineering, some models may present discontinuities or non-smoothness, e.g., in case of instability patterns such as buckling or snap-through. Building a single surrogate model capable of accounting for these fundamentally different behaviors or discontinuities is not an easy task. In this paper, we propose a three-stage approach for the approximation of non-smooth functions which combines clustering, classification and regression. The idea is to split the space following the localized behaviors or regimes of the system and build local surrogates that are eventually assembled. A sequence of well-known machine learning techniques are used: Dirichlet process mixtures models (DPMM), support vector machines and Gaussian process modelling. The approach is tested and validated on two analytical functions and a finite element model of a tensile membrane structure.  ( 2 min )

Quantum machine learning is a rapidly evolving field of research that could facilitate important applications for quantum computing and also significantly impact data-driven sciences. In our work, based on various arguments from complexity theory and physics, we demonstrate that a single Kerr mode can provide some "quantum enhancements" when dealing with kernel-based methods. Using kernel properties, neural tangent kernel theory, first-order perturbation theory of the Kerr non-linearity, and non-perturbative numerical simulations, we show that quantum enhancements could happen in terms of convergence time and generalization error. Furthermore, we make explicit indications on how higher-dimensional input data could be considered. Finally, we propose an experimental protocol, that we call \emph{quantum Kerr learning}, based on circuit QED.  ( 2 min )

A surprising phenomenon in modern machine learning is the ability of a highly overparameterized model to generalize well (small error on the test data) even when it is trained to memorize the training data (zero error on the training data). This has led to an arms race towards increasingly overparameterized models (c.f., deep learning). In this paper, we study an underexplored hidden cost of overparameterization: the fact that overparameterized models may be more vulnerable to privacy attacks, in particular the membership inference attack that predicts the (potentially sensitive) examples used to train a model. We significantly extend the relatively few empirical results on this problem by theoretically proving for an overparameterized linear regression model in the Gaussian data setting that membership inference vulnerability increases with the number of parameters. Moreover, a range of empirical studies indicates that more complex, nonlinear models exhibit the same behavior. Finally, we extend our analysis towards ridge-regularized linear regression and show in the Gaussian data setting that increased regularization also increases membership inference vulnerability in the overparameterized regime.  ( 2 min )

The fair-ranking problem, which asks to rank a given set of items to maximize utility subject to group fairness constraints, has received attention in the fairness, information retrieval, and machine learning literature. Recent works, however, observe that errors in socially-salient (including protected) attributes of items can significantly undermine fairness guarantees of existing fair-ranking algorithms and raise the problem of mitigating the effect of such errors. We study the fair-ranking problem under a model where socially-salient attributes of items are randomly and independently perturbed. We present a fair-ranking framework that incorporates group fairness requirements along with probabilistic information about perturbations in socially-salient attributes. We provide provable guarantees on the fairness and utility attainable by our framework and show that it is information-theoretically impossible to significantly beat these guarantees. Our framework works for multiple non-disjoint attributes and a general class of fairness constraints that includes proportional and equal representation. Empirically, we observe that, compared to baselines, our algorithm outputs rankings with higher fairness, and has a similar or better fairness-utility trade-off compared to baselines.  ( 2 min )

We introduce an unsupervised learning approach that combines the truncated singular value decomposition with convex clustering to estimate within-cluster directions of maximum variance/covariance (in the variables) while simultaneously hierarchically clustering (on observations). In contrast to previous work on joint clustering and embedding, our approach has a straightforward formulation, is readily scalable via distributed optimization, and admits a direct interpretation as hierarchically clustered principal component analysis (PCA) or hierarchically clustered canonical correlation analysis (CCA). Through numerical experiments and real-world examples relevant to precision medicine, we show that our approach outperforms traditional and contemporary clustering methods on underdetermined problems ($p \gg N$ with tens of observations) and scales to large datasets (e.g., $N=100,000$; $p=1,000$) while yielding interpretable dendrograms of hierarchical per-cluster principal components or canonical variates.  ( 2 min )

Transfer learning uses a data model, trained to make predictions or inferences on data from one population, to make reliable predictions or inferences on data from another population. Most existing transfer learning approaches are based on fine-tuning pre-trained neural network models, and fail to provide crucial uncertainty quantification. We develop a statistical framework for model predictions based on transfer learning, called RECaST. The primary mechanism is a Cauchy random effect that recalibrates a source model to a target population; we mathematically and empirically demonstrate the validity of our RECaST approach for transfer learning between linear models, in the sense that prediction sets will achieve their nominal stated coverage, and we numerically illustrate the method's robustness to asymptotic approximations for nonlinear models. Whereas many existing techniques are built on particular source models, RECaST is agnostic to the choice of source model. For example, our RECaST transfer learning approach can be applied to a continuous or discrete data model with linear or logistic regression, deep neural network architectures, etc. Furthermore, RECaST provides uncertainty quantification for predictions, which is mostly absent in the literature. We examine our method's performance in a simulation study and in an application to real hospital data.  ( 2 min )

Change point estimation is often formulated as a search for the maximum of a gain function describing improved fits when segmenting the data. Searching through all candidates requires $O(n)$ evaluations of the gain function for an interval with $n$ observations. If each evaluation is computationally demanding (e.g. in high-dimensional models), this can become infeasible. Instead, we propose optimistic search methods with $O(\log n)$ evaluations exploiting specific structure of the gain function. Towards solid understanding of our strategy, we investigate in detail the $p$-dimensional Gaussian changing means setup, including high-dimensional scenarios. For some of our proposals, we prove asymptotic minimax optimality for detecting change points and derive their asymptotic localization rate. These rates (up to a possible log factor) are optimal for the univariate and multivariate scenarios, and are by far the fastest in the literature under the weakest possible detection condition on the signal-to-noise ratio in the high-dimensional scenario. Computationally, our proposed methodology has the worst case complexity of $O(np)$, which can be improved to be sublinear in $n$ if some a-priori knowledge on the length of the shortest segment is available. Our search strategies generalize far beyond the theoretically analyzed setup. We illustrate, as an example, massive computational speedup in change point detection for high-dimensional Gaussian graphical models.  ( 2 min )

This paper studies the infinite-width limit of deep linear neural networks initialized with random parameters. We obtain that, when the number of neurons diverges, the training dynamics converge (in a precise sense) to the dynamics obtained from a gradient descent on an infinitely wide deterministic linear neural network. Moreover, even if the weights remain random, we get their precise law along the training dynamics, and prove a quantitative convergence result of the linear predictor in terms of the number of neurons. We finally study the continuous-time limit obtained for infinitely wide linear neural networks and show that the linear predictors of the neural network converge at an exponential rate to the minimal $\ell_2$-norm minimizer of the risk.  ( 2 min )

We present a detailed study on Variational Autoencoders (VAEs) for anomalous jet tagging at the Large Hadron Collider. By taking in low-level jet constituents' information, and training with background QCD jets in an unsupervised manner, the VAE is able to encode important information for reconstructing jets, while learning an expressive posterior distribution in the latent space. When using the VAE as an anomaly detector, we present different approaches to detect anomalies: directly comparing in the input space or, instead, working in the latent space. In order to facilitate general search approaches such as bump-hunt, mass-decorrelated VAEs based on distance correlation regularization are also studied. We find that the naive mass-decorrelated VAEs fail at maintaining proper detection performance, by assigning higher probabilities to some anomalous samples. To build a performant mass-decorrelated anomalous jet tagger, we propose the Outlier Exposed VAE (OE-VAE), for which some outlier samples are introduced in the training process to guide the learned information. OE-VAEs are employed to achieve two goals at the same time: increasing sensitivity of outlier detection and decorrelating jet mass from the anomaly score. We succeed in reaching excellent results from both aspects. Code implementation of this work can be found at https://github.com/taolicheng/VAE-Jet  ( 2 min )

We consider estimation under model misspecification where there is a model mismatch between the underlying system, which generates the data, and the model used during estimation. We propose a model misspecification framework which enables a joint treatment of the model misspecification types of having fake features as well as incorrect covariance assumptions on the unknowns and the noise. We present a decomposition of the output error into components that relate to different subsets of the model parameters corresponding to underlying, fake and missing features. Here, fake features are features which are included in the model but are not present in the underlying system. Under this framework, we characterize the estimation performance and reveal trade-offs between the number of samples, number of fake features, and the possibly incorrect noise level assumption. In contrast to existing work focusing on incorrect covariance assumptions or missing features, fake features is a central component of our framework. Our results show that fake features can significantly improve the estimation performance, even though they are not correlated with the features in the underlying system. In particular, we show that the estimation error can be decreased by including more fake features in the model, even to the point where the model is overparametrized, i.e., the model contains more unknowns than observations.  ( 2 min )

Knowledge graphs, modeling multi-relational data, improve numerous applications such as question answering or graph logical reasoning. Many graph neural networks for such data emerged recently, often outperforming shallow architectures. However, the design of such multi-relational graph neural networks is ad-hoc, driven mainly by intuition and empirical insights. Up to now, their expressivity, their relation to each other, and their (practical) learning performance is poorly understood. Here, we initiate the study of deriving a more principled understanding of multi-relational graph neural networks. Namely, we investigate the limitations in the expressive power of the well-known Relational GCN and Compositional GCN architectures and shed some light on their practical learning performance. By aligning both architectures with a suitable version of the Weisfeiler-Leman test, we establish under which conditions both models have the same expressive power in distinguishing non-isomorphic (multi-relational) graphs or vertices with different structural roles. Further, by leveraging recent progress in designing expressive graph neural networks, we introduce the $k$-RN architecture that provably overcomes the expressiveness limitations of the above two architectures. Empirically, we confirm our theoretical findings in a vertex classification setting over small and large multi-relational graphs.  ( 2 min )

The Universal Feature Selection Tool (UniFeat) is an open-source tool developed entirely in Java for performing feature selection processes in various research areas. It provides a set of well-known and advanced feature selection methods within its significant auxiliary tools. This allows users to compare the performance of feature selection methods. Moreover, due to the open-source nature of UniFeat, researchers can use and modify it in their research, which facilitates the rapid development of new feature selection algorithms.  ( 2 min )

Goldwasser et al.\ (2021) recently proposed the setting of PAC verification, where a hypothesis (machine learning model) that purportedly satisfies the agnostic PAC learning objective is verified using an interactive proof. In this paper we develop this notion further in a number of ways. First, we prove a lower bound for PAC verification of $\Omega(\sqrt{d})$ i.i.d.\ samples for hypothesis classes of VC dimension $d$. Second, we present a protocol for PAC verification of unions of intervals over $\mathbb{R}$ that improves upon their proposed protocol for that task, and matches our lower bound. Third, we introduce a natural generalization of their definition to verification of general statistical algorithms, which is applicable to a wider variety of practical algorithms beyond agnostic PAC learning. Showcasing our proposed definition, our final result is a protocol for the verification of statistical query algorithms that satisfy a combinatorial constraint on their queries.  ( 2 min )

Machine learning models are frequently employed to perform either purely physics-free or hybrid downscaling of climate data. However, the majority of these implementations operate over relatively small downscaling factors of about 4--6x. This study examines the ability of convolutional neural networks (CNN) to downscale surface wind speed data from three different coarse resolutions (25km, 48km, and 100km side-length grid cells) to 3km and additionally focuses on the ability to recover subgrid-scale variability. Within each downscaling factor, namely 8x, 16x, and 32x, we consider models that produce fine-scale wind speed predictions as functions of different input features: coarse wind fields only; coarse wind and fine-scale topography; and coarse wind, topography, and temporal information in the form of a timestamp. Furthermore, we train one model at 25km to 3km resolution whose fine-scale outputs are probability density function parameters through which sample wind speeds can be generated. All CNN predictions performed on one out-of-sample data outperform classical interpolation. Models with coarse wind and fine topography are shown to exhibit the best performance compared to other models operating across the same downscaling factor. Our timestamp encoding results in lower out-of-sample generalizability compared to other input configurations. Overall, the downscaling factor plays the largest role in model performance.  ( 2 min )

Reinforcement Learning (RL) algorithms have been successfully applied to real world situations like illegal smuggling, poaching, deforestation, climate change, airport security, etc. These scenarios can be framed as Stackelberg security games (SSGs) where defenders and attackers compete to control target resources. The algorithm's competency is assessed by which agent is controlling the targets. This review investigates modeling of SSGs in RL with a focus on possible improvements of target representations in RL algorithms.  ( 2 min )

With a few exceptions, work in offline reinforcement learning (RL) has so far assumed that there is no confounding. In a classical regression setting, confounders introduce omitted variable bias and inhibit the identification of causal effects. In offline RL, they prevent the identification of a policy's value, and therefore make it impossible to perform policy improvement. Using conventional methods in offline RL in the presence of confounding can therefore not only lead to poor decisions and poor policies, but can also have disastrous effects in applications such as healthcare and education. We provide approaches for both off-policy evaluation (OPE) and local policy optimization in the settings of i.i.d. and global confounders. Theoretical and empirical results confirm the validity and viability of these methods.  ( 2 min )

Causal phenomena associated with rare events frequently occur across a wide range of engineering and mathematical problems, such as risk-sensitive safety analysis, accident analysis and prevention, and extreme value theory. However, current methods for causal discovery are often unable to uncover causal links between random variables that manifest only when the variables first experience low-probability realizations. To address this issue, we introduce a novel algorithm that performs statistical independence tests on data collected from time-invariant dynamical systems in which rare but consequential events occur. We seek to understand if the state of the dynamical system causally affects the likelihood of the rare event. In particular, we exploit the time-invariance of the underlying data to superimpose the occurrences of rare events, thus creating a new dataset, with rare events are better represented, on which conditional independence tests can be more efficiently performed. We provide non-asymptotic bounds for the consistency of our algorithm, and validate the performance of our algorithm across various simulated scenarios, with applications to traffic accidents.  ( 2 min )

We consider the nonstochastic multi-agent multi-armed bandit problem with agents collaborating via a communication network with delays. We show a lower bound for individual regret of all agents. We show that with suitable regularizers and communication protocols, a collaborative multi-agent \emph{follow-the-regularized-leader} (FTRL) algorithm has an individual regret upper bound that matches the lower bound up to a constant factor when the number of arms is large enough relative to degrees of agents in the communication graph. We also show that an FTRL algorithm with a suitable regularizer is regret optimal with respect to the scaling with the edge-delay parameter. We present numerical experiments validating our theoretical results and demonstrate cases when our algorithms outperform previously proposed algorithms.  ( 2 min )

submitted by /u/pollylang [link] [comments]  ( 46 min )

Note: I already posted this on r/datascience yesterday, but I figured this thread also has a lot of data scientists willing to help! I'm starting a YouTube channel focused on helping new learners break into the data science field. I'm sure someone has helped you on your journey (a friend, professor, mentor, etc). Sadly, some people have nobody...I'm making these videos for them. The premise of the channel is simple. I'm asking 100 data scientists questions about their journey (tips, mistakes, challenges, etc) and then turning those questions into YouTube videos. Here's an example: "100 Data Scientists Reveal Common Newbie Mistakes" OR "100 Data Scientists Share Their #1 Interview Tip" There's a lot of data science-related content out there, but there's nothing like this. Many new learners are lost and could really use your help. So if you're a data scientist and have 20-30 minutes to spare, I'd love to ask you a few questions via a Zoom call. The only requirement is that you're employed as a full-time data scientist. If you're interested, please send me a DM! Thanks so much! p.s. When I say 100, I really mean it. I have roughly 28 interviews scheduled this last week by reaching out to people on LinkedIn and r/datascience. But I still got a ways to go! So if you know anybody you think would love to help, please share this with them! p.p.s. I will also be interviewing data engineers and data analysts, but I won't be doing those for another few months. submitted by /u/JohnDS1503 [link] [comments]  ( 60 min )

Really Dumb Question (bear with me) I am an avid outdoorsman and sometimes use camouflage when outdoors for airsoft. It’s been difficult finding a great Camo for my environment. I thought maybe just maybe someone out there could make a program that finds the best Camo possible for a given environment. I am very limited when it comes to programming but I would assume the program would work like this: AI finds color values and ratios from photos, then compares those values to Camo patterns, at last gives results of what Camos match environment. Is this possible? submitted by /u/poobispoob [link] [comments]  ( 59 min )

My friend and I got annoyed with trying to find new music on Spotify So for class we built a program that shortens a song to the 'best' 10-60 seconds snippets for you to help you find new songs/artists and add to your playlists, faster Some factors include valence/energy/bpm/key/wave/bridge/genre etc App Store link: https://apps.apple.com/us/app/smores-music-discovery/id1626768775 Would love any feedback/criticisms/feature requests, thanks :) ​ https://preview.redd.it/klnobo5afd3a1.png?width=420&format=png&auto=webp&s=0552d4b5ec026fe1e627ae50f04f8fb57316f0a2 submitted by /u/Aromatic_Hat2715 [link] [comments]  ( 59 min )

Hi All, I am not using any of the licensed code in my product, just a model trained on custom data for inference! Is this legal under the creative commons license? Thanks! submitted by /u/willowill5 [link] [comments]  ( 59 min )

How could we strengthen the interdiciplinary exchange between the departments in academia? What professorships in development of ML applications might foster collaboration? Any thoughts welcome. submitted by /u/hogfd [link] [comments]  ( 56 min )

Paper: https://arxiv.org/abs/2211.16490 Github: https://github.com/facebookresearch/coder_reviewer_reranking Twitter: https://twitter.com/Tianyi_Zh/status/1598105103244103680 Abstract: "Sampling diverse programs from a code language model and reranking with model likelihood is a popular method for code generation but it is prone to preferring degenerate solutions. Inspired by collaborative programming, we propose Coder-Reviewer reranking. We augment Coder language models from past work, which generate programs given language instructions, with Reviewer models, which evaluate the likelihood of the instruction given the generated programs. We perform an extensive study across six datasets with eight models from three model families. Experimental results show that Coder-Reviewer reranking leads to consistent and significant improvement (up to 17% absolute accuracy gain) over reranking with the Coder model only. When combined with executability filtering, Coder-Reviewer reranking can often outperform the minimum Bayes risk method. Coder-Reviewer reranking is easy to implement by prompting, can generalize to different programming languages, and works well with off-the-shelf hyperparameters." https://preview.redd.it/styjowhzxc3a1.jpg?width=1009&format=pjpg&auto=webp&s=0ad14723918af76c2a68e5d0d7d9574fa888e8f5 https://preview.redd.it/q47kz1izxc3a1.jpg?width=1644&format=pjpg&auto=webp&s=b9c380bc9039af0977a4a6d3884977c295b56a46 https://preview.redd.it/sg0q52izxc3a1.jpg?width=1205&format=pjpg&auto=webp&s=6c30d12f122ae5963fefd98877e16f9bd83b5934 submitted by /u/Singularian2501 [link] [comments]  ( 60 min )

The Man Who Taught His Fish to Talk Generated using ChatGPT Chapter 1: The Beginning It all started on a warm summer afternoon, when I was sitting on my porch with my trusty old fishing rod in hand. I had been trying to catch some fish in the nearby pond for hours, but I hadn't had any luck. I was starting to lose hope, when I noticed a small goldfish swimming by. I quickly baited my hook and cast it into the water, and to my amazement, the little fish took the bait. I pulled it out of the water and examined it closely. It was a small, unremarkable fish, with a dull gold color and a pair of beady black eyes. But as I looked at the fish, I realized that it was unlike any fish I had ever seen. It had a curious, intelligent expression on its face, and it seemed to be looking at me with a…  ( 66 min )

Hello, Recently I worked on a recommendation system for a media company, that helped us increase engagement. I have written an article summarizing how we setup the experiments and measured statistically the performance. Enjoy the article and let me know if you have any questions ! https://medium.com/@kaislar17/measure-machine-learning-models-live-performance-through-a-b-testing-7398f0a3edcc submitted by /u/Spirited-Singer-6150 [link] [comments]  ( 59 min )

https://www.spacemonkey.ai/demo submitted by /u/willowill5 [link] [comments]  ( 67 min )

Can anyone point me to the latest neural net model architectures (and maybe models) for trigger word detection? Searches on both reddit and arxiv yielded old results but I know there is research in this area. My use case is actually looking for specific sounds, but the trigger word architectures should work for this too. Think of triggering on a specific phoneme rather than a word. submitted by /u/ugeb318 [link] [comments]  ( 57 min )

​ https://preview.redd.it/c59sra8nwb3a1.png?width=1190&format=png&auto=webp&s=80b3f1a83d190ac0349ec97908aa806aaa03abc3 Machine learning progress is plagued by the conflict between competing ideas, with no shortage of failed reviews, underdelivering models, and failed investments in expensive over-engineered solutions. We don't subscribe the Deep Learning hype for time series and present a fully reproducible experiment that shows that: A simple statistical ensemble outperforms most individual deep-learning models. A simple statistical ensemble is 25,000 faster and only slightly less accurate than an ensemble of deep learning models. In other words, deep-learning ensembles outperform statistical ensembles just by 0.36 points in SMAPE. However, the DL ensemble takes more than 14 days to run and costs around USD 11,000, while the statistical ensemble takes 6 minutes to run and costs $0.5c. For the 3,003 series of M3, these are the results. https://preview.redd.it/89bhlcg9wb3a1.png?width=1678&format=png&auto=webp&s=e5471331b081142ba201b81ba3346a890d474c50 In conclusion: in terms of speed, costs, simplicity and interpretability, deep learning is far behind the simple statistical ensemble. In terms of accuracy, they are rather close. You can read the full report and reproduce the experiments in this Github repo: https://github.com/Nixtla/statsforecast/tree/main/experiments/m3 submitted by /u/fedegarzar [link] [comments]  ( 79 min )

I was recently having this debate with a data engineering friend. My position was that as foundational models "eat the world" it will become more valuable to be good at sourcing high quality training data for finetuning that building new models. Would love to trigger a wider debate here! submitted by /u/fourcornerclub [link] [comments]  ( 60 min )

Language model pre-training demonstrates great promise in Natural Language Processing (NLP). However, the language model pre-training requires large even staggering pretraining costs. We present ExtremeBERT, a toolkit for accelerating and customizing BERT pretraining. Our goal is to provide an easy-to-use BERT pretraining toolkit for the research community and industry. Thus, the pretraining of popular language models on customized datasets is affordable with limited resources. Experiments show that, to achieve the same or better GLUE scores, the time cost of our toolkit is over 6x times less for BERT Base and 9x times less for BERT Large when compared with the original BERT paper. Three highlighted features: 🥳Easy-to-use Pipeline: one-line command pipeline without pain 🚀Acceleration: train your own BERT in one day 🌐Customized Datasets: compatible with huggingface datasets, support customization as well Checkout ExtremeBERT: 📃Paper: https://arxiv.org/abs/2211.17201 ⭐️Code: https://github.com/extreme-bert/extreme-bert 🔍Documentation: https://extreme-bert.github.io/extreme-bert-page Give it a ⭐ if you loved it :) submitted by /u/Snoo_97274 [link] [comments]  ( 56 min )

Hi everyone, we just release probably the fastest Stable Diffusion. The following two pictures show that on A100 GPU, whether it is PCIe 40GB or SXM 80GB, OneFlow Stable Diffusion leads the performance results compared to other deep learning frameworks/compilers. GitHub URL: https://github.com/Oneflow-Inc/diffusers/wiki/How-to-Run-OneFlow-Stable-Diffusion OneFlow URL：https://github.com/Oneflow-Inc/oneflow/ ​ https://preview.redd.it/z0r7tgioua3a1.png?width=612&format=png&auto=webp&s=ed1cf29d62adec7082a4cabfe35f0c0012a4a7a7 https://preview.redd.it/9nntibfpua3a1.png?width=612&format=png&auto=webp&s=b7cd03cebca7133b84d6d33bf0ac9e6cae8df4ee Before that, On November 7th, OneFlow accelerated the Stable Diffusion to the era of "generating in one second" for the first time. On A100 SXM 80GB, OneFlow Stable Diffusion reaches a groundbreaking inference speed of 50 it/s, which means that the required 50 rounds of sampling to generate an image can be done in exactly 1 second. Now, OneFlow refreshed the SOTA record again. You might wonder how OneFlow Stable Diffusion made this exciting result. Actually, OneFlow's compiler has played a pivotal role in accelerating the model. The compiler can allow any PyTorch frontend-built models to run faster on NVIDIA GPUs. Welcome to try OneFlow Stable Diffusion and make your own masterpiece using Docker! all you need is to execute the following snippet: docker run --rm -it \ --gpus all --ipc=host --ulimit memlock=-1 --ulimit stack=67108864 \ -v ${HF_HOME}:${HF_HOME} \ -v ${PWD}:${PWD} \ -w ${PWD} \ -e HF_HOME=${HF_HOME} \ -e HUGGING_FACE_HUB_TOKEN=${HUGGING_FACE_HUB_TOKEN} \ oneflowinc/oneflow-sd:cu112 \ python3 /demos/oneflow-t2i.py # --prompt "a photo of an astronaut riding a horse on mars" Check out OneFlow on GitHub . We'd love to hear your feedback! submitted by /u/Just0by [link] [comments]  ( 62 min )

Hi all, This is similar to some other posts about doing podcast transcribing episodes. I used whisper models to downloade and transcribe them and then made them in to Full text searchable. The architecture is simple from RSS -> Download -> Transcribe -> Segment -> Ingest to DB for search. For the fully available transcript, I also use auto highlighting to highlight important segments of podcast using Wink NLP. ​ here is the URl : https://www.castdop.com ​ I can add around 1400 hours of content per day. Any feedback / comment /questions is appreciated. P.S. : let me know if this violates some rules, I just posted because I saw similar posts before. submitted by /u/t0mkaka [link] [comments]  ( 64 min )

Hello, I’m actually trying a pre-train an encoder decoder model and I have many questions to which I didn’t find answers. So I’m wondering if there is a source that contains the good practices for pre-training model. Some of the question That I have in mind : In many papers (Swin Convnext ..) they use a certain base learning rate and a cosine decay, but they never mention the value of the final learning rate. So do we generally go to small learning rates for pre-training models ? Should we use dropout for pre-training ? (It depends on the architecture but typically for an architecture where we use dropout when training from scratch on small dataset should we still use dropout in smaller values for pre-training a model) Are there any hyper parameters that change from pre-training to fine tuning apart from the learning rate ? Thanks in advance 🙏 submitted by /u/Meddhouib10 [link] [comments]  ( 58 min )

Hello, In many AI-assisted annotation tools, there is a feature in which the annotator creates a bounding box around an object, and the tool creates a mask of whatever object is inside this box. I was wondering what computer vision approaches could be running under the hood here. Is there any paper/blog exploring this? Thanks! submitted by /u/TryingToGeek [link] [comments]  ( 60 min )

This ICASSP SP Clarity Challenge (Speech Enhancement for Hearing Aids) is about improving the performance of hearing aids for speech-in-noise. According to the World Health Organization, 430 million people worldwide require rehabilitation to address hearing loss. By 2050, this will increase to one in ten people having disabling hearing loss. Yet even in developed countries, only 40% of people who could benefit from hearing aids have them. A major reason for low uptake and use is the perception that hearing aids perform poorly. Speech enhancement is a major research area with thousands of papers each year, yet only a tiny percentage of these explicitly consider improvements for listeners who have a hearing loss. Consequently, this signal processing challenge is designed to get the latest advancements in speech enhancement applied to hearing aids. Entrants are tasked to enhance speech-in-noise for input into a hearing aid amplification stage. The hearing aid will be tuned to the hearing characteristics of particular people. Thus you can enter without in-depth knowledge of hearing aids, and just concentrate on the task of de-noising. The scenario is listening to speech in the presence of typical domestic noise. We provide the signals captured by the microphones on a pair of behind-the-ear hearing aids and those captured at the eardrum. The target speech will be a short sentence. The interfering noises will be a mix of speech, domestic appliance noise and music. The audio includes the simulation of the acoustic of typical small living rooms. The challenge is to improve the speech intelligibility without excessive loss of quality. To this end, entries will be evaluated using an objective metric that is an average of the Hearing Aid Speech Perception Index (HASPI) and Hearing Aid Speech Quality Index (HASQI). ​ Link in the comments for more info and to register. submitted by /u/clarity_challenges [link] [comments]  ( 60 min )

I am looking for ML cloud providers for my hobby projects. I found replicate dot com but I would like to try other providers. What are the best / most used/stable providers out there? I am not looking for free options and am happy to pay. submitted by /u/gyurisc [link] [comments]  ( 61 min )

submitted by /u/hardmaru [link] [comments]  ( 58 min )

From the blog "ChatGPT model interacts in a conversational way. The dialogue format makes it possible for ChatGPT to answer followup questions, admit its mistakes, challenge incorrect premises, and reject inappropriate requests. ChatGPT is a sibling model to InstructGPT, which is trained to follow an instruction in a prompt and provide a detailed response." I tried out ChatGPT and have made a video on it. Seems impressive. Maintains context and memory well Do checkout the video: https://youtu.be/MbzGbqnTctc submitted by /u/Sea-Photo5230 [link] [comments]  ( 64 min )

Hello, I'm planning to train a wav2vec2 model from scratch with thousands of hours of audio. I'm used to training smaller scale models with datasets that easily fit on disk and require only 1-2 GPUs. Can anyone recommend resources for learning the modern best practices for this sort of training? My plan is to mount an external disk (or several) to hold the datasets, and attach GPUs to the VM instance. I also plan to experiment with smaller training runs on increasing fractions of the dataset to make sure it trains properly, before training with all the data. I've been working from this as a starting point: https://github.com/huggingface/transformers/tree/main/examples/pytorch/speech-pretraining Anything I'm missing or doing wrong? Thank you! submitted by /u/iocuydi [link] [comments]  ( 57 min )

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Amazon SageMaker JumpStart is the Machine Learning (ML) hub of SageMaker providing pre-trained, publicly available models for a wide range of problem types to help you get started with machine learning. JumpStart also offers example notebooks that use Amazon SageMaker features like spot instance training and experiments over a large variety of model types and […]  ( 11 min )

According to a 2020 survey of data scientists conducted by Anaconda, data preparation is one of the critical steps in machine learning (ML) and data analytics workflows, and often very time consuming for data scientists. Data scientists spend about 66% of their time on data preparation and analysis tasks, including loading (19%), cleaning (26%), and […]  ( 9 min )

Recently, the Amazon SageMaker Studio launched an easy way to run notebooks as batch jobs that can run on a recurring schedule. Amazon SageMaker Studio Lab also supports this feature, enabling you to run notebooks that you develop in SageMaker Studio Lab in your AWS account. This enables you to quickly scale your machine learning […]  ( 8 min )

Amazon SageMaker Studio is the first fully integrated development environment (IDE) for machine learning (ML). It provides a single, web-based visual interface where you can perform all ML development steps, including preparing data and building, training, and deploying models. Within an Amazon SageMaker Domain, users can provision a personal Amazon SageMaker Studio IDE application, which […]  ( 6 min )

Amazon SageMaker now allows you to compare the performance of a new version of a model serving stack with the currently deployed version prior to a full production rollout using a deployment safety practice known as shadow testing. Shadow testing can help you identify potential configuration errors and performance issues before they impact end-users. With […]  ( 11 min )

As companies are increasingly adopting machine learning (ML) for their mainstream enterprise applications, more of their business decisions are influenced by ML models. As a result of this, having simplified access control and enhanced transparency across all your ML models makes it easier to validate that your models are performing well and take action when […]  ( 10 min )

Administrators of machine learning (ML) workloads are focused on ensuring that users are operating in the most secure manner, striving towards a principal of least privilege design. They have a wide variety of personas to account for, each with their own unique sets of needs, and building the right sets of permissions policies to meet […]  ( 13 min )

The world is at increasing risk of global food shortage as a consequence of geopolitical conflict, supply chain disruptions, and climate change. Simultaneously, there’s an increase in overall demand from population growth and shifting diets that focus on nutrient- and protein-rich food. To meet the excess demand, farmers need to maximize crop yield and effectively […]  ( 11 min )

Amazon SageMaker Studio is a fully integrated development environment (IDE) for machine learning (ML) that enables data scientists and developers to perform every step of the ML workflow, from preparing data to building, training, tuning, and deploying models. To access SageMaker Studio, Amazon SageMaker Canvas, or other Amazon ML environments like RStudio on Amazon SageMaker, […]  ( 6 min )

Amazon SageMaker Studio provides a fully managed solution for data scientists to interactively build, train, and deploy machine learning (ML) models. In addition to the interactive ML experience, data workers also seek solutions to run notebooks as ephemeral jobs without the need to refactor code as Python modules or learn DevOps tools and best practices […]  ( 7 min )

This is a guest post co-written by Julian Blau, Data Scientist at xarvio Digital Farming Solutions; BASF Digital Farming GmbH, and Antonio Rodriguez, AI/ML Specialist Solutions Architect at AWS xarvio Digital Farming Solutions is a brand from BASF Digital Farming GmbH, which is part of BASF Agricultural Solutions division. xarvio Digital Farming Solutions offers precision […]  ( 13 min )

Artificial intelligence (AI) is one of the most transformational technologies of our generation and provides huge opportunities to be a force for good and drive economic growth. It can help scientists cure terminal diseases, engineers build inconceivable structures, and farmers yield more crops. AI allows us to make sense of our world as never before—and […]  ( 5 min )

Hey guys I am looking for ideas to start learning robotics and reinforcement learning through a project that I have to do for my masters in AI. I am a CS major and I have experience in ML and DL, but none in robotics. From what I have been reading online, I have found interesting combining ROS, Gazebo and some reinforcement learning with OpenAI Gym but I do not know what a beginner level project with this stack could be like. I also have around a month and a half to do the project. Any other ideas related to ROS and Gazebo + any ML subfield are welcomed, specially if they are related to artificial life. Thanks! submitted by /u/AcD_South [link] [comments]  ( 61 min )

I'm training a few algorithms from Deepmind's acme library on some MuJoCo models and I'm wondering how long this will take to train and what it's going to do to my electric bill. Is a 3090 or two enough to train something to keep its balance, or do a task, or do I need to wait for the 8090 to come out? Also, do you think there would be an advantage to writing everything in C++, from the RL algorithms in Torch to the programming of the actuators and sensors on the (real life) robot? submitted by /u/user_00000000000001 [link] [comments]  ( 53 min )

submitted by /u/cranthir_ [link] [comments]  ( 53 min )

Dear RL community, If you trained off-policy algorithm using Prioritized Experience Replay(PER) with random.choices function, may be you experienced how training process is slowing down with size of replay buffer. But if the desire to use it still is very high, because you go through Replay Buffer efficiently, (may be it was introduced before, may be the author is first), try this: Take bigger sample from all population of indices. (10xbatch_size) Take priorities corresponded to theses sample of indices. Take prioritized samples of transitions from buffer (I am calling it record for my algorithm) For SPER I do sampling once in 4 steps with 2x learning rate, and don't use batch size higher than 128, sample size higher than 10x-20x: https://preview.redd.it/olcnn2qptb3a1.png?width=733&format=png&auto=webp&s=d7ba1f727484d862ed0b10d32c75d5c46ee45777 Part from LLPG project is done apart from Univeristy or Government funding, solely funded by Jesus Christ, used in code (https://github.com/timurgepard/LLPG) with np.array new generator: https://preview.redd.it/p4l16nx1hc3a1.png?width=1166&format=png&auto=webp&s=2889e5cdcf0b0d58105b0b4fa7ce5b00e2aa2f32 ​ submitted by /u/Timur_1988 [link] [comments]  ( 56 min )

Hello all, I am a beginner in RL that is requesting for a mentor to help me learn and understand policy gradient methods, invalid action masking, and rewards shaping applied to Wordle. I have successfully built a custom Wordle Gym environment that mimics the rules associated to Wordle. I am now trying to train an agent to strategize how to make optimal guesses that maximizes its likelihood to guess the correct answer. All of my code is developed in Colab, and I have passed the check_env checks in stable_baselines to check if the Gym environment is compliant. Feel free to DM me if you have any questions or if you are happy to help me out and learn :) Thanks! submitted by /u/WirrryWoo [link] [comments]  ( 61 min )

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I need advice on which algorithms I should try to implement for a multi-agent environment where: - Agents have partial observations, i.e. they don't have a full view of their local environment (i.e. the portion of environment around them or the one they're directly responsible for) - Reward is strongly dependent on the actual state of the environment, and therefore noisy from the point of view of the agents that cannot directly observe it - Agents can share their observations - The number of agents can be up to 20, but each agent is mostly affected by its neighbors - Actions are discrete, around 8 actions per agent I'm currently trying QMIX, but it does not learn easy, and I am not confident it can scale to a high number of agents submitted by /u/fedetask [link] [comments]  ( 60 min )

Hey all, I’m a software engineer at a smaller biotech company where we specialise in building equipment and software so that all the logging and data is available in one place (cuz biologists track their data by hand). I have an MSc in AI where I did my masters project in Lifelong RL. I’ve been really wanting to do my PhD the last little while, but struggled to get interviews or my foot in the door at some universities because my grades are a bit too low. I did an intense bachelors in bioengineering and Computer Science While dealing with undiagnosed adhd and ASD up until I started working at this company, hence the grades. My question is this: do you see the potential of applying RL into the biotech production process setting? The only thing I’m able to see it could be applied to is control systems, but wanted to see if there’s potential before I approach my CEO. The company has really strong ties to the best technical university in Europe, so if they agree to it, I wouldn’t struggle to find a professor here who could act as the university supervisor. Thanks for reading and sorry for the info dump. submitted by /u/uniqueusername_here_ [link] [comments]  ( 60 min )

Hey guys, This might seem like a noob question but I am struggling with this a bit. I don't want to copy and past peoples code so I tend to try to implement algorithms myself from scratch to get a better understanding. anyway this is the bellman equation (which seems can take many forms with a general base to it) https://preview.redd.it/4xfj0ghuo83a1.jpg?width=732&format=pjpg&auto=webp&s=045b07d8d909d271041d7821fe86e20377805c8b The Sum of P(s,a,s') is the part that confuses me. I have the deterministic part working fine. However without hard coding in probabilities I don't understand how to figure them out. I'm told the sum of probabilities is to account for randomness. So I guess my question would be, does the sum of P need to be known for it to be implemented? or is there a way to determine / calculate that there is a random element? Most content uses the move with 80% chance of it moving the way you want with 10% chance of it moving to a side which ends up being 0.8 * s1 + 0.1 * s2 + 0.1 * s3. That makes complete sense, but again how do you get those values without hard coding them in? (by hard coding I mean you already know the probabilities and insert them via some variable) Thanks, submitted by /u/Vunpac [link] [comments]  ( 58 min )

Hello everyone, I've been googling for quite some time, but cannot seem to find an appropriate solution. I want to scale a set of numbers where the sum of the numbers is 0 and the current range is, for example, [-0.1666, 0.8334] to a new range [-1,1] while preserving its sum, 0, and of course the relative magnitude of each number. I've been trying different things, but not even sure if it's possible mathematically. I would really appreciate some help!! (a generic solution would be much appreciated!) Thanks a lot in advance. submitted by /u/Hot-Chair-8304 [link] [comments]  ( 57 min )

Can you augment a model of your environment to model free algorithms? How do you know when you’re “doing” model based RL versus just crafting a specific reward function? For example, what if the goal is to fully light a field for example using an array of lights, if you model the light transfer from the light to the surface of the field, and come up with some equation that describes the uniformity of light on the field in order to craft rewards based on the level of uniformity, are you then creating a model or just crafting a reward function? Edit: I think perhaps I had a misconception about model-based vs. model free. I think I was thinking model free meant there was no model of the environment at all. But then the agent would have nothing to interact with. It seems to actually be the case that model based reinforcement learning is when the agent itself tries to create a model, rather than just learning purely based off experience. If this understanding in the edit is correct, I think this question is no longer sensical. submitted by /u/tmt22459 [link] [comments]  ( 54 min )

In Sutton reinforce with baseline, if my value function is linearly approximated how do I take the gradient of it? submitted by /u/Mammoth-Refuse5846 [link] [comments]  ( 63 min )

Hey everyone I wanted to share this workshop that is happening next weekend in Toronto @ Hxouse You can find the link to the application below. You still have about a week to apply and they are looking for people from all across the creative and tech sector to apply. INTELLIGENT MACHINERY HXOUSE LABS PRESENTS INTELLIGENT MACHINERY- a program focused on artificial intelligence and machine learning. Composed of panels and technical and philosophical workshops, the program touches on everything from current innovations in natural language image generation and automated vehicles, to future scenarios dealing with artificial general intelligence and super intelligence. INTELLIGENT MACHINERY will welcome talented individuals from diverse backgrounds and experience levels to participate in groundbreaking workshops developed in collaboration with the world's leading companies. Through this novel programming HXOUSE LABS will enable and activate a new generation of innovation in the world's most important technical fields. FAKING IT, MAKING IT Faking It, Making It is a technical workshop that will explore the latest deep fake technologies with a pioneer in the field, Carl Bogan, a.k.a Myster Giraffe. Carl will delve into his creative process, from ideation and narrative building, preparing assets, sourcing content, and training deep fake models, to processing faked footage and compositing final content. Deep fakes have been in the news for around a decade; First known for its nefarious use in pornography and espionage, the technology has developed into an everyday part of our entertainment through film and televison, and online content creation. The ambition of the workshop is to equip Tenants with knowledge and experience to develop in this new, exciting, and controversial, creative field. This is a two- day workshop that will take place on December 10th and 11th, from 9am to 6pm. https://labs.hxouse.com/ submitted by /u/No_Candidate4104 [link] [comments]  ( 47 min )

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​ https://preview.redd.it/h2y0nag9yb3a1.png?width=1732&format=png&auto=webp&s=21c184ae67e9a9fdb2c1bc48d403558710160c5d submitted by /u/notrealAI [link] [comments]  ( 46 min )

I upgraded Princess Peach. Lvl up to Nectarine! Here. Princess Peach goes feminist. submitted by /u/garfield5684 [link] [comments]  ( 45 min )

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View Poll submitted by /u/sergiCrack9 [link] [comments]  ( 47 min )

So I'm planning to do a conversion course in Data Science and AI . I currently have a bachelors degree in Aeronautics . I wanted to know whether its actually worth doing this course and whether it will affect any jobs I could get in this field submitted by /u/Keith__2510 [link] [comments]  ( 46 min )

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Are you looking to adopt AI into your business but not sure how? A strategically chosen AI pilot project can give you the insights you need. Read here: https://www.artiba.org/blog/heres-what-you-should-know-to-launch-your-first-ai-pilot-project submitted by /u/Emily-joe [link] [comments]  ( 46 min )

Hello you beautiful people, I have spent a lot of time on DALL.E, and have just started an instagram page. The art is magical. I can't stand to only see fake bots commenting.. I need some support here. Instagram @ B0klava submitted by /u/yourclotheswack [link] [comments]  ( 46 min )

Hi, All, PadleSeg, an awesome image segmentation project, releases 2.7 and brings several new features. Hope this be some help to you. Github: https://github.com/PaddlePaddle/PaddleSeg New Features: Release PP-MattingV2, a real-time human matting model with SOTA performance. Compared to MODNet, the mean error is reduced by 17.91%, the inference speed is improved by 44.6% on GPU. Release MedicalSegV2, a superior 3D medical image segmentation solution, including an intelligent annotation toolkit called EISeg-Med3D, several state-of-the-art models and an optimized nnUNet-D with high performance. Release RTFormer, a real-time semantic segmentation model accepted by NeurIPS 2022. Add 3 semantic segmentation models, i.e., UHRNet, TopFormer and MscaleOCRNet-PSA. https://i.redd.it/m6768lkt6a3a1.gif https://i.redd.it/89ai0lj57a3a1.gif submitted by /u/Effective_Tax_2096 [link] [comments]  ( 47 min )

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https://www.producthunt.com/posts/inworld-arcade https://reddit.com/link/z9is1s/video/6vhj0frs093a1/player submitted by /u/garfield5684 [link] [comments]  ( 47 min )

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Posted by Corey Lynch, Research Scientist, and Ayzaan Wahid, Research Engineer, Robotics at Google A grand vision in robot learning, going back to the SHRDLU experiments in the late 1960s, is that of helpful robots that inhabit human spaces and follow a wide variety of natural language commands. Over the last few years, there have been significant advances in the application of machine learning (ML) for instruction following, both in simulation and in real world systems. Recent Palm-SayCan work has produced robots that leverage language models to plan long-horizon behaviors and reason about abstract goals. Code as Policies has shown that code-generating language models combined with pre-trained perception systems can produce language conditioned policies for zero shot robot manipulation…  ( 92 min )

As a Microsoft Certified Azure cloud specialist and DevOps automation engineer, Gavin Stevens is deeply in tune with cloud architect workflows. The post Meet the Omnivore: Cloud Architect Takes Infrastructure Visualization to New Heights With NVIDIA Omniverse appeared first on NVIDIA Blog.  ( 6 min )

Livermore, Calif., renowned for research and vineyards, is plowing in a new distinction: the birthplace of the first commercially available smart tractor. Local startup Monarch Tractor has announced the first of six Founder Series MK-V tractors are rolling off the production line at its headquarters. Constellation Brands, a leading wine and spirits producer and beer Read article > The post Cheers to AI: Monarch Tractor Launches First Commercially Available Electric, ‘Driver Optional’ Smart Tractor appeared first on NVIDIA Blog.  ( 6 min )

It’s a new month, which means GeForce NOW’s got the list of 22 new games arriving in December. Rise up for Marvel’s Midnight Suns, from publisher 2K Games, streaming on GeForce NOW later this month. Then get ready to move out, members. Battlefield 2042 is the latest game from the Electronic Arts catalog streaming on Read article > The post GFN Thursday Dashes Into December With 22 New Games, Including ‘Marvel’s Midnight Suns’ Streaming Soon appeared first on NVIDIA Blog.  ( 6 min )

Please enjoy this advent calendar, generated and illustrated with the help of three machine learning models (GPT-3, DALL-E, and Midjourney) Full door descriptions Eggnog as far as the eye could see The fantastical lion of Mor-Bollox Saturated Red Turkeys. Blue reindeer (they're bouncing) Candy Cane Palm Trees A  ( 6 min )

AI Weirdness: the strange side of machine learning  ( 2 min )

Here’s a quote I think about often: “It is faster to make a four-inch mirror and then a six-inch mirror than to make a six-inch mirror.” — Bill McKeenan, Thompson’s law of telescopes If your goal is to make a six-inch mirror, why make a four-inch mirror first? From a reductionist perspective this makes no […] Telescopes, awk, and learning first appeared on John D. Cook.  ( 8 min )

Napoleon’s theorem is usually presented as I presented it in the previous post. You start with a triangle (solid blue) and add equilateral triangles (dashed green) on the outside of the triangle. When you connect the centroids of these triangles you get a (dotted red) equilateral triangle. But Napoleon’s theorem is more general than this. […] The messy version of Napoleon’s theorem first appeared on John D. Cook.  ( 4 min )

Researchers used a powerful deep-learning model to extract important data from electronic health records that could assist with personalized medicine.  ( 10 min )

Water efficiency is one of the most precious natural resources, so it’s important to do your bit to conserve it. The last thing anyone wants is to find out they are unnecessarily overpaying when it comes to the bills. Taking note of where your company’s water is going and how you might be wasting it… Read More »How To Improve Water Efficiency for UK Businesses (2023) The post How To Improve Water Efficiency for UK Businesses (2023) appeared first on Data Science Central.  ( 20 min )

We study a general matrix optimization problem with a fixed-rank positive semidefinite (PSD) constraint. We perform the Burer-Monteiro factorization and consider a particular Riemannian quotient geometry in a search space that has a total space equipped with the Euclidean metric. When the original objective f satisfies standard restricted strong convexity and smoothness properties, we characterize the global landscape of the factorized objective under the Riemannian quotient geometry. We show the entire search space can be divided into three regions: (R1) the region near the target parameter of interest, where the factorized objective is geodesically strongly convex and smooth; (R2) the region containing neighborhoods of all strict saddle points; (R3) the remaining regions, where the factorized objective has a large gradient. To our best knowledge, this is the first global landscape analysis of the Burer-Monteiro factorized objective under the Riemannian quotient geometry. Our results provide a fully geometric explanation for the superior performance of vanilla gradient descent under the Burer-Monteiro factorization. When f satisfies a weaker restricted strict convexity property, we show there exists a neighborhood near local minimizers such that the factorized objective is geodesically convex. To prove our results we provide a comprehensive landscape analysis of a matrix factorization problem with a least squares objective, which serves as a critical bridge. Our conclusions are also based on a result of independent interest stating that the geodesic ball centered at Y with a radius 1/3 of the least singular value of Y is a geodesically convex set under the Riemannian quotient geometry, which as a corollary, also implies a quantitative bound of the convexity radius in the Bures-Wasserstein space. The convexity radius obtained is sharp up to constants.  ( 3 min )

Offline reinforcement learning (RL) have received rising interest due to its appealing data efficiency. The present study addresses behavior estimation, a task that lays the foundation of many offline RL algorithms. Behavior estimation aims at estimating the policy with which training data are generated. In particular, this work considers a scenario where the data are collected from multiple sources. In this case, neglecting data heterogeneity, existing approaches for behavior estimation suffers from behavior misspecification. To overcome this drawback, the present study proposes a latent variable model to infer a set of policies from data, which allows an agent to use as behavior policy the policy that best describes a particular trajectory. This model provides with a agent fine-grained characterization for multi-source data and helps it overcome behavior misspecification. This work also proposes a learning algorithm for this model and illustrates its practical usage via extending an existing offline RL algorithm. Lastly, with extensive evaluation this work confirms the existence of behavior misspecification and the efficacy of the proposed model.  ( 2 min )

The instrumental variable (IV) approach is a widely used way to estimate the causal effects of a treatment on an outcome of interest from observational data with latent confounders. A standard IV is expected to be related to the treatment variable and independent of all other variables in the system. However, it is challenging to search for a standard IV from data directly due to the strict conditions. The conditional IV (CIV) method has been proposed to allow a variable to be an instrument conditioning on a set of variables, allowing a wider choice of possible IVs and enabling broader practical applications of the IV approach. Nevertheless, there is not a data-driven method to discover a CIV and its conditioning set directly from data. To fill this gap, in this paper, we propose to learn the representations of the information of a CIV and its conditioning set from data with latent confounders for average causal effect estimation. By taking advantage of deep generative models, we develop a novel data-driven approach for simultaneously learning the representation of a CIV from measured variables and generating the representation of its conditioning set given measured variables. Extensive experiments on synthetic and real-world datasets show that our method outperforms the existing IV methods.

Self-supervised learning (SSL) speech models generate meaningful representations of given clips and achieve incredible performance across various downstream tasks. Model extraction attack (MEA) often refers to an adversary stealing the functionality of the victim model with only query access. In this work, we study the MEA problem against SSL speech model with a small number of queries. We propose a two-stage framework to extract the model. In the first stage, SSL is conducted on the large-scale unlabeled corpus to pre-train a small speech model. Secondly, we actively sample a small portion of clips from the unlabeled corpus and query the target model with these clips to acquire their representations as labels for the small model's second-stage training. Experiment results show that our sampling methods can effectively extract the target model without knowing any information about its model architecture.

Apparent parallels between natural language and biological sequence have led to a recent surge in the application of deep language models (LMs) to the analysis of antibody and other biological sequences. However, a lack of a rigorous linguistic formalization of biological sequence languages, which would define basic components, such as lexicon (i.e., the discrete units of the language) and grammar (i.e., the rules that link sequence well-formedness, structure, and meaning) has led to largely domain-unspecific applications of LMs, which do not take into account the underlying structure of the biological sequences studied. A linguistic formalization, on the other hand, establishes linguistically-informed and thus domain-adapted components for LM applications. It would facilitate a better understanding of how differences and similarities between natural language and biological sequences influence the quality of LMs, which is crucial for the design of interpretable models with extractable sequence-functions relationship rules, such as the ones underlying the antibody specificity prediction problem. Deciphering the rules of antibody specificity is crucial to accelerating rational and in silico biotherapeutic drug design. Here, we formalize the properties of the antibody language and thereby establish not only a foundation for the application of linguistic tools in adaptive immune receptor analysis but also for the systematic immunolinguistic studies of immune receptor specificity in general.

Graph neural networks (GNNs) have been utilized for various natural language processing (NLP) tasks lately. The ability to encode corpus-wide features in graph representation made GNN models popular in various tasks such as document classification. One major shortcoming of such models is that they mainly work on homogeneous graphs, while representing text datasets as graphs requires several node types which leads to a heterogeneous schema. In this paper, we propose a transductive hybrid approach composed of an unsupervised node representation learning model followed by a node classification/edge prediction model. The proposed model is capable of processing heterogeneous graphs to produce unified node embeddings which are then utilized for node classification or link prediction as the downstream task. The proposed model is developed to classify stock market technical analysis reports, which to our knowledge is the first work in this domain. Experiments, which are carried away using a constructed dataset, demonstrate the ability of the model in embedding extraction and the downstream tasks.

Comparison-based learning addresses the problem of learning when, instead of explicit features or pairwise similarities, one only has access to comparisons of the form: \emph{Object $A$ is more similar to $B$ than to $C$.} Recently, it has been shown that, in Hierarchical Clustering, single and complete linkage can be directly implemented using only such comparisons while several algorithms have been proposed to emulate the behaviour of average linkage. Hence, finding hierarchies (or dendrograms) using only comparisons is a well understood problem. However, evaluating their meaningfulness when no ground-truth nor explicit similarities are available remains an open question. In this paper, we bridge this gap by proposing a new revenue function that allows one to measure the goodness of dendrograms using only comparisons. We show that this function is closely related to Dasgupta's cost for hierarchical clustering that uses pairwise similarities. On the theoretical side, we use the proposed revenue function to resolve the open problem of whether one can approximately recover a latent hierarchy using few triplet comparisons. On the practical side, we present principled algorithms for comparison-based hierarchical clustering based on the maximisation of the revenue and we empirically compare them with existing methods.

With the development of machine learning and data science, data sharing is very common between companies and research institutes to avoid data scarcity. However, sharing original datasets that contain private information can cause privacy leakage. A reliable solution is to utilize private synthetic datasets which preserve statistical information from original datasets. In this paper, we propose MC-GEN, a privacy-preserving synthetic data generation method under differential privacy guarantee for machine learning classification tasks. MC-GEN applies multi-level clustering and differential private generative model to improve the utility of synthetic data. In the experimental evaluation, we evaluated the effects of parameters and the effectiveness of MC-GEN. The results showed that MC-GEN can achieve significant effectiveness under certain privacy guarantees on multiple classification tasks. Moreover, we compare MC-GEN with three existing methods. The results showed that MC-GEN outperforms other methods in terms of utility.

In recent years, applying deep learning (DL) to assess structural damages has gained growing popularity in vision-based structural health monitoring (SHM). However, both data deficiency and class-imbalance hinder the wide adoption of DL in practical applications of SHM. Common mitigation strategies include transfer learning, over-sampling, and under-sampling, yet these ad-hoc methods only provide limited performance boost that varies from one case to another. In this work, we introduce one variant of the Generative Adversarial Network (GAN), named the balanced semi-supervised GAN (BSS-GAN). It adopts the semi-supervised learning concept and applies balanced-batch sampling in training to resolve low-data and imbalanced-class problems. A series of computer experiments on concrete cracking and spalling classification were conducted under the low-data imbalanced-class regime with limited computing power. The results show that the BSS-GAN is able to achieve better damage detection in terms of recall and $F_\beta$ score than other conventional methods, indicating its state-of-the-art performance.

Likelihood-based, or explicit, deep generative models use neural networks to construct flexible high-dimensional densities. This formulation directly contradicts the manifold hypothesis, which states that observed data lies on a low-dimensional manifold embedded in high-dimensional ambient space. In this paper we investigate the pathologies of maximum-likelihood training in the presence of this dimensionality mismatch. We formally prove that degenerate optima are achieved wherein the manifold itself is learned but not the distribution on it, a phenomenon we call manifold overfitting. We propose a class of two-step procedures consisting of a dimensionality reduction step followed by maximum-likelihood density estimation, and prove that they recover the data-generating distribution in the nonparametric regime, thus avoiding manifold overfitting. We also show that these procedures enable density estimation on the manifolds learned by implicit models, such as generative adversarial networks, hence addressing a major shortcoming of these models. Several recently proposed methods are instances of our two-step procedures; we thus unify, extend, and theoretically justify a large class of models.

Generative adversarial networks are a promising tool for image generation in the astronomy domain. Of particular interest are conditional generative adversarial networks (cGANs), which allow you to divide images into several classes according to the value of some property of the image, and then specify the required class when generating new images. In the case of images from Imaging Atmospheric Cherenkov Telescopes (IACTs), an important property is the total brightness of all image pixels (image size), which is in direct correlation with the energy of primary particles. We used a cGAN technique to generate images similar to whose obtained in the TAIGA-IACT experiment. As a training set, we used a set of two-dimensional images generated using the TAIGA Monte Carlo simulation software. We artificiallly divided the training set into 10 classes, sorting images by size and defining the boundaries of the classes so that the same number of images fall into each class. These classes were used while training our network. The paper shows that for each class, the size distribution of the generated images is close to normal with the mean value located approximately in the middle of the corresponding class. We also show that for the generated images, the total image size distribution obtained by summing the distributions over all classes is close to the original distribution of the training set. The results obtained will be useful for more accurate generation of realistic synthetic images similar to the ones taken by IACTs.

In Novel Class Discovery (NCD), the goal is to find new classes in an unlabeled set given a labeled set of known but different classes. While NCD has recently gained attention from the community, no framework has yet been proposed for heterogeneous tabular data, despite being a very common representation of data. In this paper, we propose TabularNCD, a new method for discovering novel classes in tabular data. We show a way to extract knowledge from already known classes to guide the discovery process of novel classes in the context of tabular data which contains heterogeneous variables. A part of this process is done by a new method for defining pseudo labels, and we follow recent findings in Multi-Task Learning to optimize a joint objective function. Our method demonstrates that NCD is not only applicable to images but also to heterogeneous tabular data.

We solve a fundamental challenge in semiconductor IC design: the fast and accurate characterization of nanoscale photonic devices. Much like the fusion between AI and EDA, many efforts have been made to apply DNNs such as convolutional neural networks (CNN) to prototype and characterize next-gen optoelectronic devices commonly found in photonic integrated circuits (PIC) and LiDAR. These prior works generally strive to predict the quality factor (Q) and modal volume (V) of for instance, photonic crystals, with ultra-high accuracy and speed. However, state-of-the-art models are still far from being directly applicable in the real-world: e.g. the correlation coefficient of V ($V_{coeff}$ ) is only about 80%, which is much lower than what it takes to generate reliable and reproducible nanophotonic designs. Recently, attention-based transformer models have attracted extensive interests and been widely used in CV and NLP. In this work, we propose the first-ever Transformer model (POViT) to efficiently design and simulate semiconductor photonic devices with multiple objectives. Unlike the standard Vision Transformer (ViT), we supplied photonic crystals as data input and changed the activation layer from GELU to an absolute-value function (ABS). Our experiments show that POViT exceeds results reported by previous models significantly. The correlation coefficient $V_{coeff}$ increases by over 12% (i.e., to 92.0%) and the prediction errors of Q is reduced by an order of magnitude, among several other key metric improvements. Our work has the potential to drive the expansion of EDA to fully automated photonic design. The complete dataset and code will be released to aid researchers endeavoring in the interdisciplinary field of physics and computer science.

We study the fundamental task of outlier-robust mean estimation for heavy-tailed distributions in the presence of sparsity. Specifically, given a small number of corrupted samples from a high-dimensional heavy-tailed distribution whose mean $\mu$ is guaranteed to be sparse, the goal is to efficiently compute a hypothesis that accurately approximates $\mu$ with high probability. Prior work had obtained efficient algorithms for robust sparse mean estimation of light-tailed distributions. In this work, we give the first sample-efficient and polynomial-time robust sparse mean estimator for heavy-tailed distributions under mild moment assumptions. Our algorithm achieves the optimal asymptotic error using a number of samples scaling logarithmically with the ambient dimension. Importantly, the sample complexity of our method is optimal as a function of the failure probability $\tau$, having an additive $\log(1/\tau)$ dependence. Our algorithm leverages the stability-based approach from the algorithmic robust statistics literature, with crucial (and necessary) adaptations required in our setting. Our analysis may be of independent interest, involving the delicate design of a (non-spectral) decomposition for positive semi-definite matrices satisfying certain sparsity properties.

Vision transformers have shown excellent performance in computer vision tasks. As the computation cost of their self-attention mechanism is expensive, recent works tried to replace the self-attention mechanism in vision transformers with convolutional operations, which is more efficient with built-in inductive bias. However, these efforts either ignore multi-level features or lack dynamic prosperity, leading to sub-optimal performance. In this paper, we propose a Dynamic Multi-level Attention mechanism (DMA), which captures different patterns of input images by multiple kernel sizes and enables input-adaptive weights with a gating mechanism. Based on DMA, we present an efficient backbone network named DMFormer. DMFormer adopts the overall architecture of vision transformers, while replacing the self-attention mechanism with our proposed DMA. Extensive experimental results on ImageNet-1K and ADE20K datasets demonstrated that DMFormer achieves state-of-the-art performance, which outperforms similar-sized vision transformers(ViTs) and convolutional neural networks (CNNs).

The problem of tensor completion has applications in healthcare, computer vision, and other domains. However, past approaches to tensor completion have faced a tension in that they either have polynomial-time computation but require exponentially more samples than the information-theoretic rate, or they use fewer samples but require solving NP-hard problems for which there are no known practical algorithms. A recent approach, based on integer programming, resolves this tension for nonnegative tensor completion. It achieves the information-theoretic sample complexity rate and deploys the Blended Conditional Gradients algorithm, which requires a linear (in numerical tolerance) number of oracle steps to converge to the global optimum. The tradeoff in this approach is that, in the worst case, the oracle step requires solving an integer linear program. Despite this theoretical limitation, numerical experiments show that this algorithm can, on certain instances, scale up to 100 million entries while running on a personal computer. The goal of this paper is to further enhance this algorithm, with the intention to expand both the breadth and scale of instances that can be solved. We explore several variants that can maintain the same theoretical guarantees as the algorithm, but offer potentially faster computation. We consider different data structures, acceleration of gradient descent steps, and the use of the Blended Pairwise Conditional Gradients algorithm. We describe the original approach and these variants, and conduct numerical experiments in order to explore various tradeoffs in these algorithmic design choices.

A number of competing hypotheses have been proposed to explain why small-batch Stochastic Gradient Descent (SGD)leads to improved generalization over the full-batch regime, with recent work crediting the implicit regularization of various quantities throughout training. However, to date, empirical evidence assessing the explanatory power of these hypotheses is lacking. In this paper, we conduct an extensive empirical evaluation, focusing on the ability of various theorized mechanisms to close the small-to-large batch generalization gap. Additionally, we characterize how the quantities that SGD has been claimed to (implicitly) regularize change over the course of training. By using micro-batches, i.e. disjoint smaller subsets of each mini-batch, we empirically show that explicitly penalizing the gradient norm or the Fisher Information Matrix trace, averaged over micro-batches, in the large-batch regime recovers small-batch SGD generalization, whereas Jacobian-based regularizations fail to do so. This generalization performance is shown to often be correlated with how well the regularized model's gradient norms resemble those of small-batch SGD. We additionally show that this behavior breaks down as the micro-batch size approaches the batch size. Finally, we note that in this line of inquiry, positive experimental findings on CIFAR10 are often reversed on other datasets like CIFAR100, highlighting the need to test hypotheses on a wider collection of datasets.

We study anomaly detection for the case when the normal class consists of more than one object category. This is an obvious generalization of the standard one-class anomaly detection problem. However, we show that jointly using multiple one-class anomaly detectors to solve this problem yields poorer results as compared to training a single one-class anomaly detector on all normal object categories together. We further develop a new anomaly detector called DeepMAD that learns compact distinguishing features by exploiting the multiple normal objects categories. This algorithm achieves higher AUC values for different datasets compared to two top performing one-class algorithms that either are trained on each normal object category or jointly trained on all normal object categories combined. In addition to theoretical results we present empirical results using the CIFAR-10, fMNIST, CIFAR-100, and a new dataset we developed called RECYCLE.

We study the problem of learning controllers for discrete-time non-linear stochastic dynamical systems with formal reach-avoid guarantees. This work presents the first method for providing formal reach-avoid guarantees, which combine and generalize stability and safety guarantees, with a tolerable probability threshold $p\in[0,1]$ over the infinite time horizon. Our method leverages advances in machine learning literature and it represents formal certificates as neural networks. In particular, we learn a certificate in the form of a reach-avoid supermartingale (RASM), a novel notion that we introduce in this work. Our RASMs provide reachability and avoidance guarantees by imposing constraints on what can be viewed as a stochastic extension of level sets of Lyapunov functions for deterministic systems. Our approach solves several important problems -- it can be used to learn a control policy from scratch, to verify a reach-avoid specification for a fixed control policy, or to fine-tune a pre-trained policy if it does not satisfy the reach-avoid specification. We validate our approach on $3$ stochastic non-linear reinforcement learning tasks.

We study the problem of estimating the fixed point of a contractive operator defined on a separable Banach space. Focusing on a stochastic query model that provides noisy evaluations of the operator, we analyze a variance-reduced stochastic approximation scheme, and establish non-asymptotic bounds for both the operator defect and the estimation error, measured in an arbitrary semi-norm. In contrast to worst-case guarantees, our bounds are instance-dependent, and achieve the local asymptotic minimax risk non-asymptotically. For linear operators, contractivity can be relaxed to multi-step contractivity, so that the theory can be applied to problems like average reward policy evaluation problem in reinforcement learning. We illustrate the theory via applications to stochastic shortest path problems, two-player zero-sum Markov games, as well as policy evaluation and $Q$-learning for tabular Markov decision processes.

Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of characterizing 3D geometry and thus defective for downstream 3D tasks. In this work, we tackle 3D molecular pretraining in a complete and novel sense. In particular, we first propose to adopt an equivariant energy-based model as the backbone for pretraining, which enjoys the merits of fulfilling the symmetry of 3D space. Then we develop a node-level pretraining loss for force prediction, where we further exploit the Riemann-Gaussian distribution to ensure the loss to be E(3)-invariant, enabling more robustness. Moreover, a graph-level noise scale prediction task is also leveraged to further promote the eventual performance. We evaluate our model pretrained from a large-scale 3D dataset GEOM-QM9 on two challenging 3D benchmarks: MD17 and QM9. Experimental results demonstrate the efficacy of our method against current state-of-the-art pretraining approaches, and verify the validity of our design for each proposed component.

Deep Metric Learning (DML) is a prominent field in machine learning with extensive practical applications that concentrate on learning visual similarities. It is known that inputs such as Adversarial Examples (AXs), which follow a distribution different from that of clean data, result in false predictions from DML systems. This paper proposes MDProp, a framework to simultaneously improve the performance of DML models on clean data and inputs following multiple distributions. MDProp utilizes multi-distribution data through an AX generation process while leveraging disentangled learning through multiple batch normalization layers during the training of a DML model. MDProp is the first to generate feature space multi-targeted AXs to perform targeted regularization on the training model's denser embedding space regions, resulting in improved embedding space densities contributing to the improved generalization in the trained models. From a comprehensive experimental analysis, we show that MDProp results in up to 2.95% increased clean data Recall@1 scores and up to 2.12 times increased robustness against different input distributions compared to the conventional methods.

Marketing is an important mechanism to increase user engagement and improve platform revenue, and heterogeneous causal learning can help develop more effective strategies. Most decision-making problems in marketing can be formulated as resource allocation problems and have been studied for decades. Existing works usually divide the solution procedure into two fully decoupled stages, i.e., machine learning (ML) and operation research (OR) -- the first stage predicts the model parameters and they are fed to the optimization in the second stage. However, the error of the predicted parameters in ML cannot be respected and a series of complex mathematical operations in OR lead to the increased accumulative errors. Essentially, the improved precision on the prediction parameters may not have a positive correlation on the final solution due to the side-effect from the decoupled design. In this paper, we propose a novel approach for solving resource allocation problems to mitigate the side-effects. Our key intuition is that we introduce the decision factor to establish a bridge between ML and OR such that the solution can be directly obtained in OR by only performing the sorting or comparison operations on the decision factor. Furthermore, we design a customized loss function that can conduct direct heterogeneous causal learning on the decision factor, an unbiased estimation of which can be guaranteed when the loss converges. As a case study, we apply our approach to two crucial problems in marketing: the binary treatment assignment problem and the budget allocation problem with multiple treatments. Both large-scale simulations and online A/B Tests demonstrate that our approach achieves significant improvement compared with state-of-the-art.

To date, the comparison of Statistical Shape Models (SSMs) is often solely performance-based and carried out by means of simplistic metrics such as compactness, generalization, or specificity. Any similarities or differences between the actual shape spaces can neither be visualized nor quantified. In this paper, we present a first method to compare two SSMs in dense correspondence by computing approximate intersection spaces and set-theoretic differences between the affine vector spaces spanned by the models. To this end, we approximate the distribution of shapes lying in the intersection space using Markov Chain Monte Carlo, and then apply Principal Component Analysis (PCA) to its samples. By representing the resulting spaces again as an SSM, our method enables an easy and intuitive analysis of similarities between two model's shape spaces. We estimate differences between SSMs in a similar manner; here, however, the resulting shape spaces are not linear vector spaces anymore and we do not apply PCA but instead use the posterior samples for visualization. We showcase the proposed algorithm qualitatively by computing and analyzing intersection spaces and differences between publicly available face models focusing on gender-specific male and female as well as identity and expression models. Our quantitative evaluation based on SSMs built from synthetic and real-world data sets provides detailed evidence that the introduced method is able to recover ground-truth intersection spaces and differences. Finally, we demonstrate that the proposed algorithm can be easily adapted to also compute intersections and differences between color spaces.

Node clustering is a powerful tool in the analysis of networks. We introduce a graph neural network framework, named DIGRAC, to obtain node embeddings for directed networks in a self-supervised manner, including a novel probabilistic imbalance loss, which can be used for network clustering. Here, we propose \textit{directed flow imbalance} measures, which are tightly related to directionality, to reveal clusters in the network even when there is no density difference between clusters. In contrast to standard approaches in the literature, in this paper, directionality is not treated as a nuisance, but rather contains the main signal. DIGRAC optimizes directed flow imbalance for clustering without requiring label supervision, unlike existing graph neural network methods, and can naturally incorporate node features, unlike existing spectral methods. Extensive experimental results on synthetic data, in the form of directed stochastic block models, and real-world data at different scales, demonstrate that our method, based on flow imbalance, attains state-of-the-art results on directed graph clustering when compared against 10 state-of-the-art methods from the literature, for a wide range of noise and sparsity levels, graph structures, and topologies, and even outperforms supervised methods.

Hidden parameters are latent variables in reinforcement learning (RL) environments that are constant over the course of a trajectory. Understanding what, if any, hidden parameters affect a particular environment can aid both the development and appropriate usage of RL systems. We present an unsupervised method to map RL trajectories into a feature space where distance represents the relative difference in system behavior due to hidden parameters. Our approach disentangles the effects of hidden parameters by leveraging a recurrent neural network (RNN) world model as used in model-based RL. First, we alter the standard world model training algorithm to isolate the hidden parameter information in the world model memory. Then, we use a metric learning approach to map the RNN memory into a space with a distance metric approximating a bisimulation metric with respect to the hidden parameters. The resulting disentangled feature space can be used to meaningfully relate trajectories to each other and analyze the hidden parameter. We demonstrate our approach on four hidden parameters across three RL environments. Finally we present two methods to help identify and understand the effects of hidden parameters on systems.

Mirror descent is a gradient descent method that uses a dual space of parametric models. The great idea has been developed in convex optimization, but not yet widely applied in machine learning. In this study, we provide a possible way that the mirror descent can help data-driven parameter initialization of neural networks. We adopt the Hopfield model as a prototype of neural networks, we demonstrate that the mirror descent can train the model more effectively than the usual gradient descent with random parameter initialization.

Despite achieving state-of-the-art performance on many NLP tasks, the high energy cost and long inference delay prevent Transformer-based pretrained language models (PLMs) from seeing broader adoption including for edge and mobile computing. Efficient NLP research aims to comprehensively consider computation, time and carbon emission for the entire life-cycle of NLP, including data preparation, model training and inference. In this survey, we focus on the inference stage and review the current state of model compression and acceleration for pretrained language models, including benchmarks, metrics and methodology.

Mapping the connectome of the human brain using structural or functional connectivity has become one of the most pervasive paradigms for neuroimaging analysis. Recently, Graph Neural Networks (GNNs) motivated from geometric deep learning have attracted broad interest due to their established power for modeling complex networked data. Despite their superior performance in many fields, there has not yet been a systematic study of how to design effective GNNs for brain network analysis. To bridge this gap, we present BrainGB, a benchmark for brain network analysis with GNNs. BrainGB standardizes the process by (1) summarizing brain network construction pipelines for both functional and structural neuroimaging modalities and (2) modularizing the implementation of GNN designs. We conduct extensive experiments on datasets across cohorts and modalities and recommend a set of general recipes for effective GNN designs on brain networks. To support open and reproducible research on GNN-based brain network analysis, we host the BrainGB website at https://braingb.us with models, tutorials, examples, as well as an out-of-box Python package. We hope that this work will provide useful empirical evidence and offer insights for future research in this novel and promising direction.

Graph neural networks (GNNs) have pushed the state-of-the-art (SOTA) for performance in learning and predicting on large-scale data present in social networks, biology, etc. Since integrated circuits (ICs) can naturally be represented as graphs, there has been a tremendous surge in employing GNNs for machine learning (ML)-based methods for various aspects of IC design. Given this trajectory, there is a timely need to review and discuss some powerful and versatile GNN approaches for advancing IC design. In this paper, we propose a generic pipeline for tailoring GNN models toward solving challenging problems for IC design. We outline promising options for each pipeline element, and we discuss selected and promising works, like leveraging GNNs to break SOTA logic obfuscation. Our comprehensive overview of GNNs frameworks covers (i) electronic design automation (EDA) and IC design in general, (ii) design of reliable ICs, and (iii) design as well as analysis of secure ICs. We provide our overview and related resources also in the GNN4IC hub at https://github.com/DfX-NYUAD/GNN4IC. Finally, we discuss interesting open problems for future research.

This paper introduced key aspects of applying Machine Learning (ML) models, improved trading strategies, and the Quasi-Reversibility Method (QRM) to optimize stock option forecasting and trading results. It presented the findings of the follow-up project of the research "Application of Convolutional Neural Networks with Quasi-Reversibility Method Results for Option Forecasting". First, the project included an application of Recurrent Neural Networks (RNN) and Long Short-Term Memory (LSTM) networks to provide a novel way of predicting stock option trends. Additionally, it examined the dependence of the ML models by evaluating the experimental method of combining multiple ML models to improve prediction results and decision-making. Lastly, two improved trading strategies and simulated investing results were presented. The Binomial Asset Pricing Model with discrete time stochastic process analysis and portfolio hedging was applied and suggested an optimized investment expectation. These results can be utilized in real-life trading strategies to optimize stock option investment results based on historical data.

The decision tree is one of the most popular and classical machine learning models from the 1980s. However, in many practical applications, decision trees tend to generate decision paths with excessive depth. Long decision paths often cause overfitting problems, and make models difficult to interpret. With longer decision paths, inference is also more likely to fail when the data contain missing values. In this work, we propose a new tree model called Cascading Decision Trees to alleviate this problem. The key insight of Cascading Decision Trees is to separate the decision path and the explanation path. Our experiments show that on average, Cascading Decision Trees generate 63.38% shorter explanation paths, avoiding overfitting and thus achieve higher test accuracy. We also empirically demonstrate that Cascading Decision Trees have advantages in the robustness against missing values.

Fairness has been taken as a critical metric in machine learning models, which is considered as an important component of trustworthy machine learning. In this paper, we focus on obtaining fairness for popular link prediction tasks, which are measured by dyadic fairness. A novel pre-processing methodology is proposed to establish dyadic fairness through data repairing based on optimal transport theory. With the well-established theoretical connection between the dyadic fairness for graph link prediction and a conditional distribution alignment problem, the dyadic repairing scheme can be equivalently transformed into a conditional distribution alignment problem. Furthermore, an optimal transport-based dyadic fairness algorithm called DyadicOT is obtained by efficiently solving the alignment problem, satisfying flexibility and unambiguity requirements. The proposed DyadicOT algorithm shows superior results in obtaining fairness compared to other fairness methods on two benchmark graph datasets.

With rapid development of blockchain technology as well as integration of various application areas, performance evaluation, performance optimization, and dynamic decision in blockchain systems are playing an increasingly important role in developing new blockchain technology. This paper provides a recent systematic overview of this class of research, and especially, developing mathematical modeling and basic theory of blockchain systems. Important examples include (a) performance evaluation: Markov processes, queuing theory, Markov reward processes, random walks, fluid and diffusion approximations, and martingale theory; (b) performance optimization: Linear programming, nonlinear programming, integer programming, and multi-objective programming; (c) optimal control and dynamic decision: Markov decision processes, and stochastic optimal control; and (d) artificial intelligence: Machine learning, deep reinforcement learning, and federated learning. So far, a little research has focused on these research lines. We believe that the basic theory with mathematical methods, algorithms and simulations of blockchain systems discussed in this paper will strongly support future development and continuous innovation of blockchain technology.

Climate change is causing the intensification of rainfall extremes. Precipitation projections with high spatial resolution are important for society to prepare for these changes, e.g. to model flooding impacts. Physics-based simulations for creating such projections are very computationally expensive. This work demonstrates the effectiveness of diffusion models, a form of deep generative models, for generating much more cheaply realistic high resolution rainfall samples for the UK conditioned on data from a low resolution simulation. We show for the first time a machine learning model that is able to produce realistic samples of high-resolution rainfall based on a physical model that resolves atmospheric convection, a key process behind extreme rainfall. By adding self-learnt, location-specific information to low resolution relative vorticity, quantiles and time-mean of the samples match well their counterparts from the high-resolution simulation.

We propose a new policy gradient method, named homotopic policy mirror descent (HPMD), for solving discounted, infinite horizon MDPs with finite state and action spaces. HPMD performs a mirror descent type policy update with an additional diminishing regularization term, and possesses several computational properties that seem to be new in the literature. We first establish the global linear convergence of HPMD instantiated with Kullback-Leibler divergence, for both the optimality gap, and a weighted distance to the set of optimal policies. Then local superlinear convergence is obtained for both quantities without any assumption. With local acceleration and diminishing regularization, we establish the first result among policy gradient methods on certifying and characterizing the limiting policy, by showing, with a non-asymptotic characterization, that the last-iterate policy converges to the unique optimal policy with the maximal entropy. We then extend all the aforementioned results to HPMD instantiated with a broad class of decomposable Bregman divergences, demonstrating the generality of the these computational properties. As a by product, we discover the finite-time exact convergence for some commonly used Bregman divergences, implying the continuing convergence of HPMD to the limiting policy even if the current policy is already optimal. Finally, we develop a stochastic version of HPMD and establish similar convergence properties. By exploiting the local acceleration, we show that for small optimality gap, a better than $\tilde{\mathcal{O}}(\left|\mathcal{S}\right| \left|\mathcal{A}\right| / \epsilon^2)$ sample complexity holds with high probability, when assuming a generative model for policy evaluation.

We are interested in neurosymbolic systems consisting of a high-level symbolic layer for explainable prediction in terms of human-intelligible concepts; and a low-level neural layer for extracting symbols required to generate the symbolic explanation. Real data is often imperfect meaning that even if the symbolic theory remains unchanged, we may still need to address the problem of mapping raw data to high-level symbols, each time there is a change in the data acquisition environment or equipment. Manual (re-)annotation of the raw data each time this happens is laborious and expensive; and automated labelling methods are often imperfect, especially for complex problems. NEUROLOG proposed the use of a semantic loss function that allows an existing feature-based symbolic model to guide the extraction of feature-values from raw data, using `abduction'. However, the experiments demonstrating the use of semantic loss through abduction appear to rely heavily on a domain-specific pre-processing step that enables a prior delineation of feature locations in the raw data. We examine the use of semantic loss in domains where such pre-processing is not possible, or is not obvious. We show that without any prior information about the features, the NEUROLOG approach can continue to predict accurately even with substantially incorrect feature predictions. We show also that prior information about the features in the form of even imperfect pre-training can help correct this situation. These findings are replicated on the original problem considered by NEUROLOG, without the use of feature-delineation. This suggests that symbolic explanations constructed for data in a domain could be re-used in a related domain, by `feature-adaptation' of pre-trained neural extractors using the semantic loss function constrained by abductive feedback.

Machine learning models can be improved by adapting them to respect existing background knowledge. In this paper we consider multitask Gaussian processes, with background knowledge in the form of constraints that require a specific sum of the outputs to be constant. This is achieved by conditioning the prior distribution on the constraint fulfillment. The approach allows for both linear and nonlinear constraints. We demonstrate that the constraints are fulfilled with high precision and that the construction can improve the overall prediction accuracy as compared to the standard Gaussian process.

Unlike the typical classification setting where each instance is associated with a single class, in multi-label learning each instance is associated with multiple classes simultaneously. Therefore the learning task in this setting is to predict the subset of classes to which each instance belongs. This work examines the application of a recently developed framework called Conformal Prediction (CP) to the multi-label learning setting. CP complements the predictions of machine learning algorithms with reliable measures of confidence. As a result the proposed approach instead of just predicting the most likely subset of classes for a new unseen instance, also indicates the likelihood of each predicted subset being correct. This additional information is especially valuable in the multi-label setting where the overall uncertainty is extremely high.

In this paper, deep-learning-based approaches namely fine-tuning of pretrained convolutional neural networks (VGG16 and VGG19), and end-to-end training of a developed CNN model, have been used in order to classify X-Ray images into four different classes that include COVID-19, normal, opacity and pneumonia cases. A dataset containing more than 20,000 X-ray scans was retrieved from Kaggle and used in this experiment. A two-stage classification approach was implemented to be compared to the one-shot classification approach. Our hypothesis was that a two-stage model will be able to achieve better performance than a one-shot model. Our results show otherwise as VGG16 achieved 95% accuracy using one-shot approach over 5-fold of training. Future work will focus on a more robust implementation of the two-stage classification model Covid-TSC. The main improvement will be allowing data to flow from the output of stage-1 to the input of stage-2, where stage-1 and stage-2 models are VGG16 models fine-tuned on the Covid-19 dataset.

Gradient boosting is a prediction method that iteratively combines weak learners to produce a complex and accurate model. From an optimization point of view, the learning procedure of gradient boosting mimics a gradient descent on a functional variable. This paper proposes to build upon the proximal point algorithm, when the empirical risk to minimize is not differentiable, in order to introduce a novel boosting approach, called proximal boosting. It comes with a companion algorithm inspired by [1] and called residual proximal boosting, which is aimed at better controlling the approximation error. Theoretical convergence is proved for these two procedures under different hypotheses on the empirical risk and advantages of leveraging proximal methods for boosting are illustrated by numerical experiments on simulated and real-world data. In particular, we exhibit a favorable comparison over gradient boosting regarding convergence rate and prediction accuracy.

Binaural audio plays a significant role in constructing immersive augmented and virtual realities. As it is expensive to record binaural audio from the real world, synthesizing them from mono audio has attracted increasing attention. This synthesis process involves not only the basic physical warping of the mono audio, but also room reverberations and head/ear related filtrations, which, however, are difficult to accurately simulate in traditional digital signal processing. In this paper, we formulate the synthesis process from a different perspective by decomposing the binaural audio into a common part that shared by the left and right channels as well as a specific part that differs in each channel. Accordingly, we propose BinauralGrad, a novel two-stage framework equipped with diffusion models to synthesize them respectively. Specifically, in the first stage, the common information of the binaural audio is generated with a single-channel diffusion model conditioned on the mono audio, based on which the binaural audio is generated by a two-channel diffusion model in the second stage. Combining this novel perspective of two-stage synthesis with advanced generative models (i.e., the diffusion models),the proposed BinauralGrad is able to generate accurate and high-fidelity binaural audio samples. Experiment results show that on a benchmark dataset, BinauralGrad outperforms the existing baselines by a large margin in terms of both object and subject evaluation metrics (Wave L2: 0.128 vs. 0.157, MOS: 3.80 vs. 3.61). The generated audio samples (https://speechresearch.github.io/binauralgrad) and code (https://github.com/microsoft/NeuralSpeech/tree/master/BinauralGrad) are available online.

Crop phenology is crucial information for crop yield estimation and agricultural management. Traditionally, phenology has been observed from the ground; however Earth observation, weather and soil data have been used to capture the physiological growth of crops. In this work, we propose a new approach for the within-season phenology estimation for cotton at the field level. For this, we exploit a variety of Earth observation vegetation indices (derived from Sentinel-2) and numerical simulations of atmospheric and soil parameters. Our method is unsupervised to address the ever-present problem of sparse and scarce ground truth data that makes most supervised alternatives impractical in real-world scenarios. We applied fuzzy c-means clustering to identify the principal phenological stages of cotton and then used the cluster membership weights to further predict the transitional phases between adjacent stages. In order to evaluate our models, we collected 1,285 crop growth ground observations in Orchomenos, Greece. We introduced a new collection protocol, assigning up to two phenology labels that represent the primary and secondary growth stage in the field and thus indicate when stages are transitioning. Our model was tested against a baseline model that allowed to isolate the random agreement and evaluate its true competence. The results showed that our model considerably outperforms the baseline one, which is promising considering the unsupervised nature of the approach. The limitations and the relevant future work are thoroughly discussed. The ground observations are formatted in an ready-to-use dataset and will be available at https://github.com/Agri-Hub/cotton-phenology-dataset upon publication.

Data-driven modeling approaches such as jump tables are promising techniques to model populations of resistive random-access memory (ReRAM) or other emerging memory devices for hardware neural network simulations. As these tables rely on data interpolation, this work explores the open questions about their fidelity in relation to the stochastic device behavior they model. We study how various jump table device models impact the attained network performance estimates, a concept we define as modeling bias. Two methods of jump table device modeling, binning and Optuna-optimized binning, are explored using synthetic data with known distributions for benchmarking purposes, as well as experimental data obtained from TiOx ReRAM devices. Results on a multi-layer perceptron trained on MNIST show that device models based on binning can behave unpredictably particularly at low number of points in the device dataset, sometimes over-promising, sometimes under-promising target network accuracy. This paper also proposes device level metrics that indicate similar trends with the modeling bias metric at the network level. The proposed approach opens the possibility for future investigations into statistical device models with better performance, as well as experimentally verified modeling bias in different in-memory computing and neural network architectures.

Utilizing autonomous drones or unmanned aerial vehicles (UAVs) has shown great advantages over preceding methods in support of urgent scenarios such as search and rescue (SAR) and wildfire detection. In these operations, search efficiency in terms of the amount of time spent to find the target is crucial since with the passing of time the survivability of the missing person decreases or wildfire management becomes more difficult with disastrous consequences. In this work, it is considered a scenario where a drone is intended to search and detect a missing person (e.g., a hiker or a mountaineer) or a potential fire spot in a given area. In order to obtain the shortest path to the target, a general framework is provided to model the problem of target detection when the target's location is probabilistically known. To this end, two algorithms are proposed: Path planning and target detection. The path planning algorithm is based on Bayesian inference and the target detection is accomplished by means of a residual neural network (ResNet) trained on the image dataset captured by the drone as well as existing pictures and datasets on the web. Through simulation and experiment, the proposed path planning algorithm is compared with two benchmark algorithms. It is shown that the proposed algorithm significantly decreases the average time of the mission.

Accurate reporting of energy and carbon usage is essential for understanding the potential climate impacts of machine learning research. We introduce a framework that makes this easier by providing a simple interface for tracking realtime energy consumption and carbon emissions, as well as generating standardized online appendices. Utilizing this framework, we create a leaderboard for energy efficient reinforcement learning algorithms to incentivize responsible research in this area as an example for other areas of machine learning. Finally, based on case studies using our framework, we propose strategies for mitigation of carbon emissions and reduction of energy consumption. By making accounting easier, we hope to further the sustainable development of machine learning experiments and spur more research into energy efficient algorithms.

Recent works have impressively demonstrated that there exists a subnetwork in randomly initialized convolutional neural networks (CNNs) that can match the performance of the fully trained dense networks at initialization, without any optimization of the weights of the network (i.e., untrained networks). However, the presence of such untrained subnetworks in graph neural networks (GNNs) still remains mysterious. In this paper we carry out the first-of-its-kind exploration of discovering matching untrained GNNs. With sparsity as the core tool, we can find \textit{untrained sparse subnetworks} at the initialization, that can match the performance of \textit{fully trained dense} GNNs. Besides this already encouraging finding of comparable performance, we show that the found untrained subnetworks can substantially mitigate the GNN over-smoothing problem, hence becoming a powerful tool to enable deeper GNNs without bells and whistles. We also observe that such sparse untrained subnetworks have appealing performance in out-of-distribution detection and robustness of input perturbations. We evaluate our method across widely-used GNN architectures on various popular datasets including the Open Graph Benchmark (OGB).

Microprocessor architects are increasingly resorting to domain-specific customization in the quest for high-performance and energy-efficiency. As the systems grow in complexity, fine-tuning architectural parameters across multiple sub-systems (e.g., datapath, memory blocks in different hierarchies, interconnects, compiler optimization, etc.) quickly results in a combinatorial explosion of design space. This makes domain-specific customization an extremely challenging task. Prior work explores using reinforcement learning (RL) and other optimization methods to automatically explore the large design space. However, these methods have traditionally relied on single-agent RL/ML formulations. It is unclear how scalable single-agent formulations are as we increase the complexity of the design space (e.g., full stack System-on-Chip design). Therefore, we propose an alternative formulation that leverages Multi-Agent RL (MARL) to tackle this problem. The key idea behind using MARL is an observation that parameters across different sub-systems are more or less independent, thus allowing a decentralized role assigned to each agent. We test this hypothesis by designing domain-specific DRAM memory controller for several workload traces. Our evaluation shows that the MARL formulation consistently outperforms single-agent RL baselines such as Proximal Policy Optimization and Soft Actor-Critic over different target objectives such as low power and latency. To this end, this work opens the pathway for new and promising research in MARL solutions for hardware architecture search.

We conduct a systematic study of backdoor vulnerabilities in normally trained Deep Learning models. They are as dangerous as backdoors injected by data poisoning because both can be equally exploited. We leverage 20 different types of injected backdoor attacks in the literature as the guidance and study their correspondences in normally trained models, which we call natural backdoor vulnerabilities. We find that natural backdoors are widely existing, with most injected backdoor attacks having natural correspondences. We categorize these natural backdoors and propose a general detection framework. It finds 315 natural backdoors in the 56 normally trained models downloaded from the Internet, covering all the different categories, while existing scanners designed for injected backdoors can at most detect 65 backdoors. We also study the root causes and defense of natural backdoors.

We introduce KiloGram, a resource for studying abstract visual reasoning in humans and machines. Drawing on the history of tangram puzzles as stimuli in cognitive science, we build a richly annotated dataset that, with >1k distinct stimuli, is orders of magnitude larger and more diverse than prior resources. It is both visually and linguistically richer, moving beyond whole shape descriptions to include segmentation maps and part labels. We use this resource to evaluate the abstract visual reasoning capacities of recent multi-modal models. We observe that pre-trained weights demonstrate limited abstract reasoning, which dramatically improves with fine-tuning. We also observe that explicitly describing parts aids abstract reasoning for both humans and models, especially when jointly encoding the linguistic and visual inputs. KiloGram is available at https://lil.nlp.cornell.edu/kilogram .

While modern Text-to-Speech (TTS) systems can produce speech rated highly in terms of subjective evaluation, the distance between real and synthetic speech distributions remains understudied, where we use the term \textit{distribution} to mean the sample space of all possible real speech recordings from a given set of speakers; or of the synthetic samples that could be generated for the same set of speakers. We evaluate the distance of real and synthetic speech distributions along the dimensions of the acoustic environment, speaker characteristics and prosody using a range of speech processing measures and the respective Wasserstein distances of their distributions. We reduce these distribution distances along said dimensions by providing utterance-level information derived from the measures to the model and show they can be generated at inference time. The improvements to the dimensions translate to overall distribution distance reduction approximated using Automatic Speech Recognition (ASR) by evaluating the fitness of the synthetic data as training data.

We propose a novel backpropagation algorithm for training spiking neural networks (SNNs) that encodes information in the relative multiple spike timing of individual neurons without single-spike restrictions. The proposed algorithm inherits the advantages of conventional timing-based methods in that it computes accurate gradients with respect to spike timing, which promotes ideal temporal coding. Unlike conventional methods where each neuron fires at most once, the proposed algorithm allows each neuron to fire multiple times. This extension naturally improves the computational capacity of SNNs. Our SNN model outperformed comparable SNN models and achieved as high accuracy as non-convolutional artificial neural networks. The spike count property of our networks was altered depending on the time constant of the postsynaptic current and the membrane potential. Moreover, we found that there existed the optimal time constant with the maximum test accuracy. That was not seen in conventional SNNs with single-spike restrictions on time-to-fast-spike (TTFS) coding. This result demonstrates the computational properties of SNNs that biologically encode information into the multi-spike timing of individual neurons. Our code would be publicly available.

Learning invariant (causal) features for out-of-distribution (OOD) generalization has attracted extensive attention recently, and among the proposals invariant risk minimization (IRM) is a notable solution. In spite of its theoretical promise for linear regression, the challenges of using IRM in linear classification problems remain. By introducing the information bottleneck (IB) principle into the learning of IRM, IB-IRM approach has demonstrated its power to solve these challenges. In this paper, we further improve IB-IRM from tow aspects. First, we show that the key assumption of support overlap of invariant features used in IB-IRM is strong for the guarantee of OOD generalization and it is still possible to achieve the optimal solution without this assumption. Second, we illustrate two failure modes that IB-IRM (and IRM) could fail for learning the invariant features, and to address such failures, we propose a \textit{Counterfactual Supervision-based Information Bottleneck (CSIB)} learning algorithm that provably recovers the invariant features. By requiring counterfactual inference, CSIB works even when accessing data from a single environment. Empirical experiments on several datasets verify our theoretical results.

Many studies have been conducted to improve the efficiency of Transformer from quadric to linear. Among them, the low-rank-based methods aim to learn the projection matrices to compress the sequence length. However, the projection matrices are fixed once they have been learned, which compress sequence length with dedicated coefficients for tokens in the same position. Adopting such input-invariant projections ignores the fact that the most informative part of a sequence varies from sequence to sequence, thus failing to preserve the most useful information that lies in varied positions. In addition, previous efficient Transformers only focus on the influence of sequence length while neglecting the effect of hidden state dimension. To address the aforementioned problems, we present an efficient yet effective attention mechanism, namely the Dynamic Bilinear Low-Rank Attention (DBA), which compresses the sequence length by input-sensitive dynamic projection matrices and achieves linear time and space complexity by jointly optimizing the sequence length and hidden state dimension while maintaining state-of-the-art performance. Specifically, we first theoretically demonstrate that the sequence length can be compressed non-destructively from a novel perspective of information theory, with compression matrices dynamically determined by the input sequence. Furthermore, we show that the hidden state dimension can be approximated by extending the Johnson-Lindenstrauss lemma, optimizing the attention in bilinear form. Theoretical analysis shows that DBA is proficient in capturing high-order relations in cross-attention problems. Experiments over tasks with diverse sequence length conditions show that DBA achieves state-of-the-art performance compared with various strong baselines while maintaining less memory consumption with higher speed.

Modern deep neural networks tend to be evaluated on static test sets. One shortcoming of this is the fact that these deep neural networks cannot be easily evaluated for robustness issues with respect to specific scene variations. For example, it is hard to study the robustness of these networks to variations of object scale, object pose, scene lighting and 3D occlusions. The main reason is that collecting real datasets with fine-grained naturalistic variations of sufficient scale can be extremely time-consuming and expensive. In this work, we present Counterfactual Simulation Testing, a counterfactual framework that allows us to study the robustness of neural networks with respect to some of these naturalistic variations by building realistic synthetic scenes that allow us to ask counterfactual questions to the models, ultimately providing answers to questions such as "Would your classification still be correct if the object were viewed from the top?" or "Would your classification still be correct if the object were partially occluded by another object?". Our method allows for a fair comparison of the robustness of recently released, state-of-the-art Convolutional Neural Networks and Vision Transformers, with respect to these naturalistic variations. We find evidence that ConvNext is more robust to pose and scale variations than Swin, that ConvNext generalizes better to our simulated domain and that Swin handles partial occlusion better than ConvNext. We also find that robustness for all networks improves with network scale and with data scale and variety. We release the Naturalistic Variation Object Dataset (NVD), a large simulated dataset of 272k images of everyday objects with naturalistic variations such as object pose, scale, viewpoint, lighting and occlusions. Project page: https://counterfactualsimulation.github.io

A shortcoming of batch reinforcement learning is its requirement for rewards in data, thus not applicable to tasks without reward functions. Existing settings for lack of reward, such as behavioral cloning, rely on optimal demonstrations collected from humans. Unfortunately, extensive expertise is required for ensuring optimality, which hinder the acquisition of large-scale data for complex tasks. This paper addresses the lack of reward in a batch reinforcement learning setting by learning a reward function from preferences. Generating preferences only requires a basic understanding of a task. Being a mental process, generating preferences is faster than performing demonstrations. So preferences can be collected at scale from non-expert humans using crowdsourcing. This paper tackles a critical challenge that emerged when collecting data from non-expert humans: the noise in preferences. A novel probabilistic model is proposed for modelling the reliability of labels, which utilizes labels collaboratively. Moreover, the proposed model smooths the estimation with a learned reward function. Evaluation on Atari datasets demonstrates the effectiveness of the proposed model, followed by an ablation study to analyze the relative importance of the proposed ideas.

Air pollution is a crucial issue affecting human health and livelihoods, as well as one of the barriers to economic and social growth. Forecasting air quality has become an increasingly important endeavor with significant social impacts, especially in emerging countries like China. In this paper, we present a novel Transformer architecture termed AirFormer to collectively predict nationwide air quality in China, with an unprecedented fine spatial granularity covering thousands of locations. AirFormer decouples the learning process into two stages -- 1) a bottom-up deterministic stage that contains two new types of self-attention mechanisms to efficiently learn spatio-temporal representations; 2) a top-down stochastic stage with latent variables to capture the intrinsic uncertainty of air quality data. We evaluate AirFormer with 4-year data from 1,085 stations in the Chinese Mainland. Compared to the state-of-the-art model, AirFormer reduces prediction errors by 5%~8% on 72-hour future predictions. Our source code is available at https://github.com/yoshall/airformer.

Due mostly to its application to cognitive radio networks, multiplayer bandits gained a lot of interest in the last decade. A considerable progress has been made on its theoretical aspect. However, the current algorithms are far from applicable and many obstacles remain between these theoretical results and a possible implementation of multiplayer bandits algorithms in real cognitive radio networks. This survey contextualizes and organizes the rich multiplayer bandits literature. In light of the existing works, some clear directions for future research appear. We believe that a further study of these different directions might lead to theoretical algorithms adapted to real-world situations.

Approximating Martingale Process (AMP) is proven to be effective for variance reduction in reinforcement learning (RL) in specific cases such as Multiclass Queueing Networks. However, in the already proven cases, the state space is relatively small and all possible state transitions can be iterated through. In this paper, we consider systems in which state space is large and have uncertainties when considering state transitions, thus making AMP a generalized variance-reduction method in RL. Specifically, we will investigate the application of AMP in ride-hailing systems like Uber, where Proximal Policy Optimization (PPO) is incorporated to optimize the policy of matching drivers and customers.

Current graph representation learning techniques use Graph Neural Networks (GNNs) to extract features from dataset embeddings. In this work, we examine the quality of these embeddings and assess how changing them can affect the accuracy of GNNs. We explore different embedding extraction techniques for both images and texts; and find that the performance of different GNN architectures is dependent on the embedding style used. We see a prevalence of bag of words (BoW) embeddings and text classification tasks in available graph datasets. Given the impact embeddings has on GNN performance. this leads to a phenomenon that GNNs being optimised for BoW vectors.

Workloads in modern cloud data centers are becoming increasingly complex. The number of workloads running in cloud data centers has been growing exponentially for the last few years, and cloud service providers (CSP) have been supporting on-demand services in real-time. Realizing the growing complexity of cloud environment and cloud workloads, hardware vendors such as Intel and AMD are increasingly introducing cloud-specific workload acceleration features in their CPU platforms. These features are typically targeted towards popular and commonly-used cloud workloads. Nonetheless, uncommon, customer-specific workloads (unknown workloads), if their characteristics are different from common workloads (known workloads), may not realize the potential of the underlying platform. To address this problem of realizing the full potential of the underlying platform, we develop a machine learning based technique to characterize, profile and predict workloads running in the cloud environment. Experimental evaluation of our technique demonstrates good prediction performance. We also develop techniques to analyze the performance of the model in a standalone manner.

Oxidation states are the charges of atoms after their ionic approximation of their bonds, which have been widely used in charge-neutrality verification, crystal structure determination, and reaction estimation. Currently only heuristic rules exist for guessing the oxidation states of a given compound with many exceptions. Recent work has developed machine learning models based on heuristic structural features for predicting the oxidation states of metal ions. However, composition based oxidation state prediction still remains elusive so far, which is more important in new material discovery for which the structures are not even available. This work proposes a novel deep learning based BERT transformer language model BERTOS for predicting the oxidation states of all elements of inorganic compounds given only their chemical composition. Our model achieves 96.82\% accuracy for all-element oxidation states prediction benchmarked on the cleaned ICSD dataset and achieves 97.61\% accuracy for oxide materials. We also demonstrate how it can be used to conduct large-scale screening of hypothetical material compositions for materials discovery.

Link prediction is a crucial problem in graph-structured data. Due to the recent success of graph neural networks (GNNs), a variety of GNN-based models were proposed to tackle the link prediction task. Specifically, GNNs leverage the message passing paradigm to obtain node representation, which relies on link connectivity. However, in a link prediction task, links in the training set are always present while ones in the testing set are not yet formed, resulting in a discrepancy of the connectivity pattern and bias of the learned representation. It leads to a problem of dataset shift which degrades the model performance. In this paper, we first identify the dataset shift problem in the link prediction task and provide theoretical analyses on how existing link prediction methods are vulnerable to it. We then propose FakeEdge, a model-agnostic technique, to address the problem by mitigating the graph topological gap between training and testing sets. Extensive experiments demonstrate the applicability and superiority of FakeEdge on multiple datasets across various domains.

This study concerns the formulation and application of Bayesian optimal experimental design to symbolic discovery, which is the inference from observational data of predictive models taking general functional forms. We apply constrained first-order methods to optimize an appropriate selection criterion, using Hamiltonian Monte Carlo to sample from the prior. A step for computing the predictive distribution, involving convolution, is computed via either numerical integration, or via fast transform methods.

With infinitely many high-quality data points, infinite computational power, an infinitely large foundation model with a perfect training algorithm and guaranteed zero generalization error on the pretext task, can the model be used for everything? This question cannot be answered by the existing theory of representation, optimization or generalization, because the issues they mainly investigate are assumed to be nonexistent here. In this paper, we show that category theory provides powerful machinery to answer this question. We have proved three results. The first one limits the power of prompt-based learning, saying that the model can solve a downstream task with prompts if and only if the task is representable. The second one says fine tuning does not have this limit, as a foundation model with the minimum power (up to symmetry) can theoretically solve downstream tasks with fine tuning and enough resources. Our final result can be seen as a new type of generalization theorem, showing that the foundation model can generate unseen objects from the target category (e.g., images) using the structural information from the source category (e.g., texts). Along the way, we provide a categorical framework for supervised and self-supervised learning, which might be of independent interest.

Early evaluation of patients who require special care and who have high death-expectancy in COVID-19, and the effective determination of relevant biomarkers on large sample-groups are important to reduce mortality. This study aimed to reveal the routine blood-value predictors of COVID-19 mortality and to determine the lethal-risk levels of these predictors during the disease process. The dataset of the study consists of 38 routine blood-values of 2597 patients who died (n = 233) and those who recovered (n = 2364) from COVID-19 in August-December, 2021. In this study, the histogram-based gradient-boosting (HGB) model was the most successful machine-learning classifier in detecting living and deceased COVID-19 patients (with squared F1 metrics F1^2 = 1). The most efficient binary combinations with procalcitonin were obtained with D-dimer, ESR, D-Bil and ferritin. The HGB model operated with these feature pairs correctly detected almost all of the patients who survived and those who died (precision > 0.98, recall > 0.98, F1^2 > 0.98). Furthermore, in the HGB model operated with a single feature, the most efficient features were procalcitonin (F1^2 = 0.96) and ferritin (F1^2 = 0.91). In addition, according to the two-threshold approach, ferritin values between 376.2 mkg/L and 396.0 mkg/L (F1^2 = 0.91) and pro-calcitonin values between 0.2 mkg/L and 5.2 mkg/L (F1^2 = 0.95) were found to be fatal risk levels for COVID-19. Considering all the results, we suggest that many features combined with these features, especially procalcitonin and ferritin, operated with the HGB model, can be used to achieve very successful results in the classification of those who live, and those who die from COVID-19. Moreover, we strongly recommend that clinicians consider the critical levels we have found for procalcitonin and ferritin properties, to reduce the lethality of the COVID-19 disease.

In this study, we investigate the generalization of LSTM, ReLU and GRU models on counting tasks over long sequences. Previous theoretical work has established that RNNs with ReLU activation and LSTMs have the capacity for counting with suitable configuration, while GRUs have limitations that prevent correct counting over longer sequences. Despite this and some positive empirical results for LSTMs on Dyck-1 languages, our experimental results show that LSTMs fail to learn correct counting behavior for sequences that are significantly longer than in the training data. ReLUs show much larger variance in behavior and in most cases worse generalization. The long sequence generalization is empirically related to validation loss, but reliable long sequence generalization seems not practically achievable through backpropagation with current techniques. We demonstrate different failure modes for LSTMs, GRUs and ReLUs. In particular, we observe that the saturation of activation functions in LSTMs and the correct weight setting for ReLUs to generalize counting behavior are not achieved in standard training regimens. In summary, learning generalizable counting behavior is still an open problem and we discuss potential approaches for further research.

Fairness is an essential factor for machine learning systems deployed in high-stake applications. Among all fairness notions, individual fairness, following a consensus that `similar individuals should be treated similarly,' is a vital notion to guarantee fair treatment for individual cases. Previous methods typically characterize individual fairness as a prediction-invariant problem when perturbing sensitive attributes, and solve it by adopting the Distributionally Robust Optimization (DRO) paradigm. However, adversarial perturbations along a direction covering sensitive information do not consider the inherent feature correlations or innate data constraints, and thus mislead the model to optimize at off-manifold and unrealistic samples. In light of this, we propose a method to learn and generate antidote data that approximately follows the data distribution to remedy individual unfairness. These on-manifold antidote data can be used through a generic optimization procedure with original training data, resulting in a pure pre-processing approach to individual unfairness, or can also fit well with the in-processing DRO paradigm. Through extensive experiments, we demonstrate our antidote data resists individual unfairness at a minimal or zero cost to the model's predictive utility.

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a BART-like model with an order of magnitude more compute than previous self-supervised molecular representations. In-depth evaluations show that BARTSmiles consistently outperforms other self-supervised representations across classification, regression, and generation tasks setting a new state-of-the-art on 11 tasks. We then quantitatively show that when applied to the molecular domain, the BART objective learns representations that implicitly encode our downstream tasks of interest. For example, by selecting seven neurons from a frozen BARTSmiles, we can obtain a model having performance within two percentage points of the full fine-tuned model on task Clintox. Lastly, we show that standard attribution interpretability methods, when applied to BARTSmiles, highlight certain substructures that chemists use to explain specific properties of molecules. The code and the pretrained model are publicly available.

The pretrain-finetune paradigm in modern computer vision facilitates the success of self-supervised learning, which tends to achieve better transferability than supervised learning. However, with the availability of massive labeled data, a natural question emerges: how to train a better model with both self and full supervision signals? In this paper, we propose Omni-suPErvised Representation leArning with hierarchical supervisions (OPERA) as a solution. We provide a unified perspective of supervisions from labeled and unlabeled data and propose a unified framework of fully supervised and self-supervised learning. We extract a set of hierarchical proxy representations for each image and impose self and full supervisions on the corresponding proxy representations. Extensive experiments on both convolutional neural networks and vision transformers demonstrate the superiority of OPERA in image classification, segmentation, and object detection. Code is available at: https://github.com/wangck20/OPERA.

Transfer learning (TL) from pretrained deep models is a standard practice in modern medical image classification (MIC). However, what levels of features to be reused are problem-dependent, and uniformly finetuning all layers of pretrained models may be suboptimal. This insight has partly motivated the recent \emph{differential} TL strategies, such as TransFusion (TF) and layer-wise finetuning (LWFT), which treat the layers in the pretrained models differentially. In this paper, we add one more strategy into this family, called \emph{TruncatedTL}, which reuses and finetunes appropriate bottom layers and directly discards the remaining layers. This yields not only superior MIC performance but also compact models for efficient inference, compared to other differential TL methods. We validate the performance and model efficiency of TruncatedTL on three MIC tasks covering both 2D and 3D images. For example, on the BIMCV COVID-19 classification dataset, we obtain improved performance with around $1/4$ model size and $2/3$ inference time compared to the standard full TL model. Code is available at https://github.com/sun-umn/Transfer-Learning-in-Medical-Imaging.

Multi-agent reinforcement learning (MARL) suffers from the non-stationarity problem, which is the ever-changing targets at every iteration when multiple agents update their policies at the same time. Starting from first principle, in this paper, we manage to solve the non-stationarity problem by proposing bidirectional action-dependent Q-learning (ACE). Central to the development of ACE is the sequential decision-making process wherein only one agent is allowed to take action at one time. Within this process, each agent maximizes its value function given the actions taken by the preceding agents at the inference stage. In the learning phase, each agent minimizes the TD error that is dependent on how the subsequent agents have reacted to their chosen action. Given the design of bidirectional dependency, ACE effectively turns a multiagent MDP into a single-agent MDP. We implement the ACE framework by identifying the proper network representation to formulate the action dependency, so that the sequential decision process is computed implicitly in one forward pass. To validate ACE, we compare it with strong baselines on two MARL benchmarks. Empirical experiments demonstrate that ACE outperforms the state-of-the-art algorithms on Google Research Football and StarCraft Multi-Agent Challenge by a large margin. In particular, on SMAC tasks, ACE achieves 100% success rate on almost all the hard and super-hard maps. We further study extensive research problems regarding ACE, including extension, generalization, and practicability. Code is made available to facilitate further research.

We study the problem of training and certifying adversarially robust quantized neural networks (QNNs). Quantization is a technique for making neural networks more efficient by running them using low-bit integer arithmetic and is therefore commonly adopted in industry. Recent work has shown that floating-point neural networks that have been verified to be robust can become vulnerable to adversarial attacks after quantization, and certification of the quantized representation is necessary to guarantee robustness. In this work, we present quantization-aware interval bound propagation (QA-IBP), a novel method for training robust QNNs. Inspired by advances in robust learning of non-quantized networks, our training algorithm computes the gradient of an abstract representation of the actual network. Unlike existing approaches, our method can handle the discrete semantics of QNNs. Based on QA-IBP, we also develop a complete verification procedure for verifying the adversarial robustness of QNNs, which is guaranteed to terminate and produce a correct answer. Compared to existing approaches, the key advantage of our verification procedure is that it runs entirely on GPU or other accelerator devices. We demonstrate experimentally that our approach significantly outperforms existing methods and establish the new state-of-the-art for training and certifying the robustness of QNNs.

Embedding based product recommendations have gained popularity in recent years due to its ability to easily integrate to large-scale systems and allowing nearest neighbor searches in real-time. The bulk of studies in this area has predominantly been focused on similar item recommendations. Research on complementary item recommendations, on the other hand, still remains considerably under-explored. We define similar items as items that are interchangeable in terms of their utility and complementary items as items that serve different purposes, yet are compatible when used with one another. In this paper, we apply a novel approach to finding complementary items by leveraging dual embedding representations for products. We demonstrate that the notion of relatedness discovered in NLP for skip-gram negative sampling (SGNS) models translates effectively to the concept of complementarity when training item representations using co-purchase data. Since sparsity of purchase data is a major challenge in real-world scenarios, we further augment the model using synthetic samples to extend coverage. This allows the model to provide complementary recommendations for items that do not share co-purchase data by leveraging other abundantly available data modalities such as images, text, clicks etc. We establish the effectiveness of our approach in improving both coverage and quality of recommendations on real world data for a major online retail company. We further show the importance of task specific hyperparameter tuning in training SGNS. Our model is effective yet simple to implement, making it a great candidate for generating complementary item recommendations at any e-commerce website.

We show that unlike machine learning classifiers, there are no complex boundary structures in the decision boundaries for well-trained deep models. However, we found that the complicated structures do appear in training but they vanish shortly after shaping. This is a pessimistic news if one seeks to capture different levels of complexity in the decision boundary for understanding generalization, which works well in machine learning. Nonetheless, we found that the decision boundaries of predecessor models on the training data are reflective of the final model's generalization. We show how to use the predecessor decision boundaries for studying the generalization of deep models. We have three major findings. One is on the strength of the first principle component of deep models, another about the singularity of optimizers, and the other on the effects of the skip connections in ResNets. Code is at https://github.com/hengshu1/decision_boundary_github.

Approximation of entropies of various types using machine learning (ML) regression methods are shown for the first time. The ML models presented in this study define the complexity of the short time series by approximating dissimilar entropy techniques such as Singular value decomposition entropy (SvdEn), Permutation entropy (PermEn), Sample entropy (SampEn) and Neural Network entropy (NNetEn) and their 2D analogies. A new method for calculating SvdEn2D, PermEn2D and SampEn2D for 2D images was tested using the technique of circular kernels. Training and testing datasets on the basis of Sentinel-2 images are presented (two training images and one hundred and ninety-eight testing images). The results of entropy approximation are demonstrated using the example of calculating the 2D entropy of Sentinel-2 images and R^2 metric evaluation. The applicability of the method for the short time series with a length from N = 5 to N = 113 elements is shown. A tendency for the R^2 metric to decrease with an increase in the length of the time series was found. For SvdEn entropy, the regression accuracy is R^2 > 0.99 for N = 5 and R^2 > 0.82 for N = 113. The best metrics were observed for the ML_SvdEn2D and ML_NNetEn2D models. The results of the study can be used for fundamental research of entropy approximations of various types using ML regression, as well as for accelerating entropy calculations in remote sensing. The versatility of the model is shown on a synthetic chaotic time series using Planck map and logistic map.

Deep learning has had tremendous success at learning low-dimensional representations of high-dimensional data. This success would be impossible if there was no hidden low-dimensional structure in data of interest; this existence is posited by the manifold hypothesis, which states that the data lies on an unknown manifold of low intrinsic dimension. In this paper, we argue that this hypothesis does not properly capture the low-dimensional structure typically present in image data. Assuming that data lies on a single manifold implies intrinsic dimension is identical across the entire data space, and does not allow for subregions of this space to have a different number of factors of variation. To address this deficiency, we put forth the union of manifolds hypothesis, which states that data lies on a disjoint union of manifolds of varying intrinsic dimensions. We empirically verify this hypothesis on commonly-used image datasets, finding that indeed, observed data lies on a disconnected set and that intrinsic dimension is not constant. We also provide insights into the implications the union of manifolds hypothesis has for deep learning, both supervised and unsupervised, showing that designing models with an inductive bias for this structure improves performance across classification and generative modelling tasks.

The use of machine learning models in consequential decision making often exacerbates societal inequity, in particular yielding disparate impact on members of marginalized groups defined by race and gender. The area under the ROC curve (AUC) is widely used to evaluate the performance of a scoring function in machine learning, but is studied in algorithmic fairness less than other performance metrics. Due to the pairwise nature of the AUC, defining an AUC-based group fairness metric is pairwise-dependent and may involve both \emph{intra-group} and \emph{inter-group} AUCs. Importantly, considering only one category of AUCs is not sufficient to mitigate unfairness in AUC optimization. In this paper, we propose a minimax learning and bias mitigation framework that incorporates both intra-group and inter-group AUCs while maintaining utility. Based on this Rawlsian framework, we design an efficient stochastic optimization algorithm and prove its convergence to the minimum group-level AUC. We conduct numerical experiments on both synthetic and real-world datasets to validate the effectiveness of the minimax framework and the proposed optimization algorithm.

We construct a corpus of Japanese a cappella vocal ensembles (jaCappella corpus) for vocal ensemble separation and synthesis. It consists of 35 copyright-cleared vocal ensemble songs and their audio recordings of individual voice parts. These songs were arranged from out-of-copyright Japanese children's songs and have six voice parts (lead vocal, soprano, alto, tenor, bass, and vocal percussion). They are divided into seven subsets, each of which features typical characteristics of a music genre such as jazz and enka. The variety in genre and voice part match vocal ensembles recently widespread in social media services such as YouTube, although the main targets of conventional vocal ensemble datasets are choral singing made up of soprano, alto, tenor, and bass. Experimental evaluation demonstrates that our corpus is a challenging resource for vocal ensemble separation. Our corpus is available on our project page (https://tomohikonakamura.github.io/jaCappella_corpus/).

We address the problem of generating 3D human motions in dyadic activities. In contrast to the concurrent works, which mainly focus on generating the motion of a single actor from the textual description, we generate the motion of one of the actors from the motion of the other participating actor in the action. This is a particularly challenging, under-explored problem, that requires learning intricate relationships between the motion of two actors participating in an action and also identifying the action from the motion of one actor. To address these, we propose partner conditioned motion operator (PaCMO), a neural operator-based generative model which learns the distribution of human motion conditioned by the partner's motion in function spaces through adversarial training. Our model can handle long unlabeled action sequences at arbitrary time resolution. We also introduce the "Functional Frechet Inception Distance" ($F^2ID$) metric for capturing similarity between real and generated data for function spaces. We test PaCMO on NTU RGB+D and DuetDance datasets and our model produces realistic results evidenced by the $F^2ID$ score and the conducted user study.

The usage of deep neural networks in safety-critical systems is limited by our ability to guarantee their correct behavior. Runtime monitors are components aiming to identify unsafe predictions and discard them before they can lead to catastrophic consequences. Several recent works on runtime monitoring have focused on out-of-distribution (OOD) detection, i.e., identifying inputs that are different from the training data. In this work, we argue that OOD detection is not a well-suited framework to design efficient runtime monitors and that it is more relevant to evaluate monitors based on their ability to discard incorrect predictions. We call this setting out-ofmodel-scope detection and discuss the conceptual differences with OOD. We also conduct extensive experiments on popular datasets from the literature to show that studying monitors in the OOD setting can be misleading: 1. very good OOD results can give a false impression of safety, 2. comparison under the OOD setting does not allow identifying the best monitor to detect errors. Finally, we also show that removing erroneous training data samples helps to train better monitors.

Federated learning seeks to address the issue of isolated data islands by making clients disclose only their local training models. However, it was demonstrated that private information could still be inferred by analyzing local model parameters, such as deep neural network model weights. Recently, differential privacy has been applied to federated learning to protect data privacy, but the noise added may degrade the learning performance much. Typically, in previous work, training parameters were clipped equally and noises were added uniformly. The heterogeneity and convergence of training parameters were simply not considered. In this paper, we propose a differentially private scheme for federated learning with adaptive noise (Adap DP-FL). Specifically, due to the gradient heterogeneity, we conduct adaptive gradient clipping for different clients and different rounds; due to the gradient convergence, we add decreasing noises accordingly. Extensive experiments on real-world datasets demonstrate that our Adap DP-FL outperforms previous methods significantly.

Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index -- a graph-theoretical characteristic that we define by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and markedly outperforms alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model.

In this work we study the asymptotic consistency of the weak-form sparse identification of nonlinear dynamics algorithm (WSINDy) in the identification of differential equations from noisy samples of solutions. We prove that the WSINDy estimator is unconditionally asymptotically consistent for a wide class of models which includes the Navier-Stokes equations and the Kuramoto-Sivashinsky equation. We thus provide a mathematically rigorous explanation for the observed robustness to noise of weak-form equation learning. Conversely, we also show that in general the WSINDy estimator is only conditionally asymptotically consistent, yielding discovery of spurious terms with probability one if the noise level is above some critical threshold and the nonlinearities exhibit sufficiently fast growth. We derive explicit bounds on the critical noise threshold in the case of Gaussian white noise and provide an explicit characterization of these spurious terms in the case of trigonometric and/or polynomial model nonlinearities. However, a silver lining to this negative result is that if the data is suitably denoised (a simple moving average filter is sufficient), then we recover unconditional asymptotic consistency on the class of models with locally-Lipschitz nonlinearities. Altogether, our results reveal several important aspects of weak-form equation learning which may be used to improve future algorithms. We demonstrate our results numerically using the Lorenz system, the cubic oscillator, a viscous Burgers growth model, and a Kuramoto-Sivashinsky-type higher-order PDE.

Designing faster optimization algorithms is of ever-growing interest. In recent years, learning to learn methods that learn how to optimize demonstrated very encouraging results. Current approaches usually do not effectively include the dynamics of the optimization process during training. They either omit it entirely or only implicitly assume the dynamics of an isolated parameter. In this paper, we show how to utilize the dynamic mode decomposition method for extracting informative features about optimization dynamics. By employing those features, we show that our learned optimizer generalizes much better to unseen optimization problems in short. The improved generalization is illustrated on multiple tasks where training the optimizer on one neural network generalizes to different architectures and distinct datasets.

Text detection in natural scenes has been a significant and active research subject in computer vision and document analysis because of its wide range of applications as evidenced by the emergence of the Robust Reading Competition. One of the algorithms which has good text detection performance in the said competition is the Character Region Awareness for Text Detection (CRAFT). Employing the ICDAR 2013 dataset, this study investigates the impact of automatic image classification and blind deconvolution as image pre-processing steps to further enhance the text detection performance of CRAFT. The proposed technique automatically classifies the scene images into two categories, blurry and non-blurry, by utilizing of a Laplacian operator with 100 as threshold. Prior to applying the CRAFT algorithm, images that are categorized as blurry are further pre-processed using blind deconvolution to reduce the blur. The results revealed that the proposed method significantly enhanced the detection performance of CRAFT, as demonstrated by its IoU h-mean of 94.47% compared to the original 91.42% h-mean of CRAFT and this even outperformed the top-ranked SenseTime, whose h-mean is 93.62%.

Deep learning has been the subject of growing interest in recent years. Specifically, a specific type called Multimodal learning has shown great promise for solving a wide range of problems in domains such as language, vision, audio, etc. One promising research direction to improve this further has been learning rich and robust low-dimensional data representation of the high-dimensional world with the help of large-scale datasets present on the internet. Because of its potential to avoid the cost of annotating large-scale datasets, self-supervised learning has been the de facto standard for this task in recent years. This paper summarizes some of the landmark research papers that are directly or indirectly responsible to build the foundation of multimodal self-supervised learning of representation today. The paper goes over the development of representation learning over the last few years for each modality and how they were combined to get a multimodal agent later.

Structural failures are often caused by catastrophic events such as earthquakes and winds. As a result, it is crucial to predict dynamic stress distributions during highly disruptive events in real time. Currently available high-fidelity methods, such as Finite Element Models (FEMs), suffer from their inherent high complexity. Therefore, to reduce computational cost while maintaining accuracy, a Physics Informed Neural Network (PINN), PINN-Stress model, is proposed to predict the entire sequence of stress distribution based on Finite Element simulations using a partial differential equation (PDE) solver. Using automatic differentiation, we embed a PDE into a deep neural network's loss function to incorporate information from measurements and PDEs. The PINN-Stress model can predict the sequence of stress distribution in almost real-time and can generalize better than the model without PINN.

Audio-visual navigation combines sight and hearing to navigate to a sound-emitting source in an unmapped environment. While recent approaches have demonstrated the benefits of audio input to detect and find the goal, they focus on clean and static sound sources and struggle to generalize to unheard sounds. In this work, we propose the novel dynamic audio-visual navigation benchmark which requires catching a moving sound source in an environment with noisy and distracting sounds, posing a range of new challenges. We introduce a reinforcement learning approach that learns a robust navigation policy for these complex settings. To achieve this, we propose an architecture that fuses audio-visual information in the spatial feature space to learn correlations of geometric information inherent in both local maps and audio signals. We demonstrate that our approach consistently outperforms the current state-of-the-art by a large margin across all tasks of moving sounds, unheard sounds, and noisy environments, on two challenging 3D scanned real-world environments, namely Matterport3D and Replica. The benchmark is available at this http URL

Although substantial efforts have been made using graph neural networks (GNNs) for AI-driven drug discovery (AIDD), effective molecular representation learning remains an open challenge, especially in the case of insufficient labeled molecules. Recent studies suggest that big GNN models pre-trained by self-supervised learning on unlabeled datasets enable better transfer performance in downstream molecular property prediction tasks. However, they often require large-scale datasets and considerable computational resources, which is time-consuming, computationally expensive, and environmentally unfriendly. To alleviate these limitations, we propose a novel pre-training model for molecular representation learning, Bi-branch Masked Graph Transformer Autoencoder (BatmanNet). BatmanNet features two tailored and complementary graph autoencoders to reconstruct the missing nodes and edges from a masked molecular graph. To our surprise, BatmanNet discovered that the highly masked proportion (60%) of the atoms and bonds achieved the best performance. We further propose an asymmetric graph-based encoder-decoder architecture for either nodes and edges, where a transformer-based encoder only takes the visible subset of nodes or edges, and a lightweight decoder reconstructs the original molecule from the latent representation and mask tokens. With this simple yet effective asymmetrical design, our BatmanNet can learn efficiently even from a much smaller-scale unlabeled molecular dataset to capture the underlying structural and semantic information, overcoming a major limitation of current deep neural networks for molecular representation learning. For instance, using only 250K unlabelled molecules as pre-training data, our BatmanNet with 2.575M parameters achieves a 0.5% improvement on the average AUC compared with the current state-of-the-art method with 100M parameters pre-trained on 11M molecules.

Hierarchical Bayesian Poisson regression models (HBPRMs) provide a flexible modeling approach of the relationship between predictors and count response variables. The applications of HBPRMs to large-scale datasets require efficient inference algorithms due to the high computational cost of inferring many model parameters based on random sampling. Although Markov Chain Monte Carlo (MCMC) algorithms have been widely used for Bayesian inference, sampling using this class of algorithms is time-consuming for applications with large-scale data and time-sensitive decision-making, partially due to the non-conjugacy of many models. To overcome this limitation, this research develops an approximate Gibbs sampler (AGS) to efficiently learn the HBPRMs while maintaining the inference accuracy. In the proposed sampler, the data likelihood is approximated with Gaussian distribution such that the conditional posterior of the coefficients has a closed-form solution. Numerical experiments using real and synthetic datasets with small and large counts demonstrate the superior performance of AGS in comparison to the state-of-the-art sampling algorithm, especially for large datasets.

Diffusion probabilistic models have been shown to generate state-of-the-art results on several competitive image synthesis benchmarks but lack a low-dimensional, interpretable latent space, and are slow at generation. On the other hand, standard Variational Autoencoders (VAEs) typically have access to a low-dimensional latent space but exhibit poor sample quality. We present DiffuseVAE, a novel generative framework that integrates VAE within a diffusion model framework, and leverage this to design novel conditional parameterizations for diffusion models. We show that the resulting model equips diffusion models with a low-dimensional VAE inferred latent code which can be used for downstream tasks like controllable synthesis. The proposed method also improves upon the speed vs quality tradeoff exhibited in standard unconditional DDPM/DDIM models (for instance, FID of 16.47 vs 34.36 using a standard DDIM on the CelebA-HQ-128 benchmark using T=10 reverse process steps) without having explicitly trained for such an objective. Furthermore, the proposed model exhibits synthesis quality comparable to state-of-the-art models on standard image synthesis benchmarks like CIFAR-10 and CelebA-64 while outperforming most existing VAE-based methods. Lastly, we show that the proposed method exhibits inherent generalization to different types of noise in the conditioning signal. For reproducibility, our source code is publicly available at https://github.com/kpandey008/DiffuseVAE.

Neural ordinary differential equations (neural ODEs) have emerged as a novel network architecture that bridges dynamical systems and deep learning. However, the gradient obtained with the continuous adjoint method in the vanilla neural ODE is not reverse-accurate. Other approaches suffer either from an excessive memory requirement due to deep computational graphs or from limited choices for the time integration scheme, hampering their application to large-scale complex dynamical systems. To achieve accurate gradients without compromising memory efficiency and flexibility, we present a new neural ODE framework, PNODE, based on high-level discrete adjoint algorithmic differentiation. By leveraging discrete adjoint time integrators and advanced checkpointing strategies tailored for these integrators, PNODE can provide a balance between memory and computational costs, while computing the gradients consistently and accurately. We provide an open-source implementation based on PyTorch and PETSc, one of the most commonly used portable, scalable scientific computing libraries. We demonstrate the performance through extensive numerical experiments on image classification and continuous normalizing flow problems. We show that PNODE achieves the highest memory efficiency when compared with other reverse-accurate methods. On the image classification problems, PNODE is up to two times faster than the vanilla neural ODE and up to 2.3 times faster than the best existing reverse-accurate method. We also show that PNODE enables the use of the implicit time integration methods that are needed for stiff dynamical systems.

Experience management is an emerging business area where organizations focus on understanding the feedback of customers and employees in order to improve their end-to-end experiences. This results in a unique set of machine learning problems to help understand how people feel, discover issues they care about, and find which actions need to be taken on data that are different in content and distribution from traditional NLP domains. In this paper, we present a case study of building text analysis applications that perform multiple classification tasks efficiently in 12 languages in the nascent business area of experience management. In order to scale up modern ML methods on experience data, we leverage cross lingual and multi-task modeling techniques to consolidate our models into a single deployment to avoid overhead. We also make use of model compression and model distillation to reduce overall inference latency and hardware cost to the level acceptable for business needs while maintaining model prediction quality. Our findings show that multi-task modeling improves task performance for a subset of experience management tasks in both XLM-R and mBert architectures. Among the compressed architectures we explored, we found that MiniLM achieved the best compression/performance tradeoff. Our case study demonstrates a speedup of up to 15.61x with 2.60% average task degradation (or 3.29x speedup with 1.71% degradation) and estimated savings of 44% over using the original full-size model. These results demonstrate a successful scaling up of text classification for the challenging new area of ML for experience management.

Graph Neural Networks usually rely on the assumption that the graph topology is available to the network as well as optimal for the downstream task. Latent graph inference allows models to dynamically learn the intrinsic graph structure of problems where the connectivity patterns of data may not be directly accessible. In this work, we generalize the discrete Differentiable Graph Module (dDGM) for latent graph learning. The original dDGM architecture used the Euclidean plane to encode latent features based on which the latent graphs were generated. By incorporating Riemannian geometry into the model and generating more complex embedding spaces, we can improve the performance of the latent graph inference system. In particular, we propose a computationally tractable approach to produce product manifolds of constant curvature model spaces that can encode latent features of varying structure. The latent representations mapped onto the inferred product manifold are used to compute richer similarity measures that are leveraged by the latent graph learning model to obtain optimized latent graphs. Moreover, the curvature of the product manifold is learned during training alongside the rest of the network parameters and based on the downstream task, rather than it being a static embedding space. Our novel approach is tested on a wide range of datasets, and outperforms the original dDGM model.

In this paper, we present a novel method for phoneme-level prosody control of F0 and duration using intuitive discrete labels. We propose an unsupervised prosodic clustering process which is used to discretize phoneme-level F0 and duration features from a multispeaker speech dataset. These features are fed as an input sequence of prosodic labels to a prosody encoder module which augments an autoregressive attention-based text-to-speech model. We utilize various methods in order to improve prosodic control range and coverage, such as augmentation, F0 normalization, balanced clustering for duration and speaker-independent clustering. The final model enables fine-grained phoneme-level prosody control for all speakers contained in the training set, while maintaining the speaker identity. Instead of relying on reference utterances for inference, we introduce a prior prosody encoder which learns the style of each speaker and enables speech synthesis without the requirement of reference audio. We also fine-tune the multispeaker model to unseen speakers with limited amounts of data, as a realistic application scenario and show that the prosody control capabilities are maintained, verifying that the speaker-independent prosodic clustering is effective. Experimental results show that the model has high output speech quality and that the proposed method allows efficient prosody control within each speaker's range despite the variability that a multispeaker setting introduces.

This work concerns developing communication- and computation-efficient methods for large-scale multiple testing over networks, which is of interest to many practical applications. We take an asymptotic approach and propose two methods, proportion-matching and greedy aggregation, tailored to distributed settings. The proportion-matching method achieves the global BH performance yet only requires a one-shot communication of the (estimated) proportion of true null hypotheses as well as the number of p-values at each node. By focusing on the asymptotic optimal power, we go beyond the BH procedure by providing an explicit characterization of the asymptotic optimal solution. This leads to the greedy aggregation method that effectively approximate the optimal rejection regions at each node, while computation-efficiency comes from the greedy-type approach naturally. Extensive numerical results over a variety of challenging settings are provided to support our theoretical findings.

Reinforcement learning (RL) requires skillful definition and remarkable computational efforts to solve optimization and control problems, which could impair its prospect. Introducing human guidance into reinforcement learning is a promising way to improve learning performance. In this paper, a comprehensive human guidance-based reinforcement learning framework is established. A novel prioritized experience replay mechanism that adapts to human guidance in the reinforcement learning process is proposed to boost the efficiency and performance of the reinforcement learning algorithm. To relieve the heavy workload on human participants, a behavior model is established based on an incremental online learning method to mimic human actions. We design two challenging autonomous driving tasks for evaluating the proposed algorithm. Experiments are conducted to access the training and testing performance and learning mechanism of the proposed algorithm. Comparative results against the state-of-the-art methods suggest the advantages of our algorithm in terms of learning efficiency, performance, and robustness.

Recently, it has been observed that a transfer learning solution might be all we need to solve many few-shot learning benchmarks -- thus raising important questions about when and how meta-learning algorithms should be deployed. In this paper, we seek to clarify these questions by proposing a novel metric -- the diversity coefficient -- to measure the diversity of tasks in a few-shot learning benchmark. We hypothesize that the diversity coefficient of the few-shot learning benchmark is predictive of whether meta-learning solutions will succeed or not. Using the diversity coefficient, we show that the MiniImagenet benchmark has zero diversity. This novel insight contextualizes claims that transfer learning solutions are better than meta-learned solutions. Specifically, we empirically find that a diversity coefficient of zero correlates with a high similarity between transfer learning and Model-Agnostic Meta-Learning (MAML) learned solutions in terms of meta-accuracy (at meta-test time). Therefore, we conjecture meta-learned solutions have the same meta-test performance as transfer learning when the diversity coefficient is zero. Our work provides the first test of whether diversity correlates with meta-learning success.

In federated learning, a strong global model is collaboratively learned by aggregating clients' locally trained models. Although this precludes the need to access clients' data directly, the global model's convergence often suffers from data heterogeneity. This study starts from an analogy to continual learning and suggests that forgetting could be the bottleneck of federated learning. We observe that the global model forgets the knowledge from previous rounds, and the local training induces forgetting the knowledge outside of the local distribution. Based on our findings, we hypothesize that tackling down forgetting will relieve the data heterogeneity problem. To this end, we propose a novel and effective algorithm, Federated Not-True Distillation (FedNTD), which preserves the global perspective on locally available data only for the not-true classes. In the experiments, FedNTD shows state-of-the-art performance on various setups without compromising data privacy or incurring additional communication costs.

Temperature monitoring during the life time of heat source components in engineering systems becomes essential to guarantee the normal work and the working life of these components. However, prior methods, which mainly use the interpolate estimation to reconstruct the temperature field from limited monitoring points, require large amounts of temperature tensors for an accurate estimation. This may decrease the availability and reliability of the system and sharply increase the monitoring cost. To solve this problem, this work develops a novel physics-informed deep reversible regression models for temperature field reconstruction of heat-source systems (TFR-HSS), which can better reconstruct the temperature field with limited monitoring points unsupervisedly. First, we define the TFR-HSS task mathematically, and numerically model the task, and hence transform the task as an image-to-image regression problem. Then this work develops the deep reversible regression model which can better learn the physical information, especially over the boundary. Finally, considering the physical characteristics of heat conduction as well as the boundary conditions, this work proposes the physics-informed reconstruction loss including four training losses and jointly learns the deep surrogate model with these losses unsupervisedly. Experimental studies have conducted over typical two-dimensional heat-source systems to demonstrate the effectiveness of the proposed method.

Using tools from topology and functional analysis, we provide a framework where artificial neural networks, and their architectures, can be formally described. We define the notion of machine in a general topological context and show how simple machines can be combined into more complex ones. We explore finite- and infinite-depth machines, which generalize neural networks and neural ordinary differential equations. Borrowing ideas from functional analysis and kernel methods, we build complete, normed, infinite-dimensional spaces of machines, and we discuss how to find optimal architectures and parameters -- within those spaces -- to solve a given computational problem. In our numerical experiments, these kernel-inspired networks can outperform classical neural networks when the training dataset is small.

Error correction is widely used in automatic speech recognition (ASR) to post-process the generated sentence, and can further reduce the word error rate (WER). Although multiple candidates are generated by an ASR system through beam search, current error correction approaches can only correct one sentence at a time, failing to leverage the voting effect from multiple candidates to better detect and correct error tokens. In this work, we propose FastCorrect 2, an error correction model that takes multiple ASR candidates as input for better correction accuracy. FastCorrect 2 adopts non-autoregressive generation for fast inference, which consists of an encoder that processes multiple source sentences and a decoder that generates the target sentence in parallel from the adjusted source sentence, where the adjustment is based on the predicted duration of each source token. However, there are some issues when handling multiple source sentences. First, it is non-trivial to leverage the voting effect from multiple source sentences since they usually vary in length. Thus, we propose a novel alignment algorithm to maximize the degree of token alignment among multiple sentences in terms of token and pronunciation similarity. Second, the decoder can only take one adjusted source sentence as input, while there are multiple source sentences. Thus, we develop a candidate predictor to detect the most suitable candidate for the decoder. Experiments on our inhouse dataset and AISHELL-1 show that FastCorrect 2 can further reduce the WER over the previous correction model with single candidate by 3.2% and 2.6%, demonstrating the effectiveness of leveraging multiple candidates in ASR error correction. FastCorrect 2 achieves better performance than the cascaded re-scoring and correction pipeline and can serve as a unified post-processing module for ASR.

Learned classifiers should often possess certain invariance properties meant to encourage fairness, robustness, or out-of-distribution generalization. However, multiple recent works empirically demonstrate that common invariance-inducing regularizers are ineffective in the over-parameterized regime, in which classifiers perfectly fit (i.e. interpolate) the training data. This suggests that the phenomenon of ``benign overfitting," in which models generalize well despite interpolating, might not favorably extend to settings in which robustness or fairness are desirable. In this work we provide a theoretical justification for these observations. We prove that -- even in the simplest of settings -- any interpolating learning rule (with arbitrarily small margin) will not satisfy these invariance properties. We then propose and analyze an algorithm that -- in the same setting -- successfully learns a non-interpolating classifier that is provably invariant. We validate our theoretical observations on simulated data and the Waterbirds dataset.

The concept of trustworthy AI has gained widespread attention lately. One of the aspects relevant to trustworthy AI is robustness of ML models. In this study, we show how to probabilistically quantify robustness against naturally occurring distortions of input data for tree-based classifiers under the assumption that the natural distortions can be described by multivariate probability distributions that can be transformed to multivariate normal distributions. The idea is to extract the decision rules of a trained tree-based classifier, separate the feature space into non-overlapping regions and determine the probability that a data sample with distortion returns its predicted label. The approach is based on the recently introduced measure of real-world-robustness, which works for all black box classifiers, but is only an approximation and only works if the input dimension is not too high, whereas our proposed method gives an exact measure.

Video, as a key driver in the global explosion of digital information, can create tremendous benefits for human society. Governments and enterprises are deploying innumerable cameras for a variety of applications, e.g., law enforcement, emergency management, traffic control, and security surveillance, all facilitated by video analytics (VA). This trend is spurred by the rapid advancement of deep learning (DL), which enables more precise models for object classification, detection, and tracking. Meanwhile, with the proliferation of Internet-connected devices, massive amounts of data are generated daily, overwhelming the cloud. Edge computing, an emerging paradigm that moves workloads and services from the network core to the network edge, has been widely recognized as a promising solution. The resulting new intersection, edge video analytics (EVA), begins to attract widespread attention. Nevertheless, only a few loosely-related surveys exist on this topic. A dedicated venue for collecting and summarizing the latest advances of EVA is highly desired by the community. Besides, the basic concepts of EVA (e.g., definition, architectures, etc.) are ambiguous and neglected by these surveys due to the rapid development of this domain. A thorough clarification is needed to facilitate a consensus on these concepts. To fill in these gaps, we conduct a comprehensive survey of the recent efforts on EVA. In this paper, we first review the fundamentals of edge computing, followed by an overview of VA. The EVA system and its enabling techniques are discussed next. In addition, we introduce prevalent frameworks and datasets to aid future researchers in the development of EVA systems. Finally, we discuss existing challenges and foresee future research directions. We believe this survey will help readers comprehend the relationship between VA and edge computing, and spark new ideas on EVA.

In this work, we propose a communication-efficient two-layer federated learning algorithm for distributed setups including a core server and multiple edge servers with clusters of devices. Assuming different learning tasks, clusters with a same task collaborate. To implement the algorithm over wireless links, we propose a scalable clustered over-the-air aggregation scheme for the uplink with a bandwidth-limited broadcast scheme for the downlink that requires only two single resource blocks for each algorithm iteration, independent of the number of edge servers and devices. This setup is faced with interference of devices in the uplink and interference of edge servers in the downlink that are to be modeled rigorously. We first develop a spatial model for the setup by modeling devices as a Poisson cluster process over the edge servers and quantify uplink and downlink error terms due to the interference. Accordingly, we present a comprehensive mathematical approach to derive the convergence bound for the proposed algorithm including any number of collaborating clusters in the setup and provide important special cases and design remarks. Finally, we show that despite the interference in the proposed uplink and downlink schemes, the proposed algorithm achieves high learning accuracy for a variety of parameters.

As an autonomous system performs a task, it should maintain a calibrated estimate of the probability that it will achieve the user's goal. If that probability falls below some desired level, it should alert the user so that appropriate interventions can be made. This paper considers settings where the user's goal is specified as a target interval for a real-valued performance summary, such as the cumulative reward, measured at a fixed horizon $H$. At each time $t \in \{0, \ldots, H-1\}$, our method produces a calibrated estimate of the probability that the final cumulative reward will fall within a user-specified target interval $[y^-,y^+].$ Using this estimate, the autonomous system can raise an alarm if the probability drops below a specified threshold. We compute the probability estimates by inverting conformal prediction. Our starting point is the Conformalized Quantile Regression (CQR) method of Romano et al., which applies split-conformal prediction to the results of quantile regression. CQR is not invertible, but by using the conditional cumulative distribution function (CDF) as the non-conformity measure, we show how to obtain an invertible modification that we call \textbf{P}robability-space \textbf{C}onformalized \textbf{Q}uantile \textbf{R}egression (PCQR). Like CQR, PCQR produces well-calibrated conditional prediction intervals with finite-sample marginal guarantees. By inverting PCQR, we obtain marginal guarantees for the probability that the cumulative reward of an autonomous system will fall within an arbitrary user-specified target intervals. Experiments on two domains confirm that these probabilities are well-calibrated.

We estimate the general influence functions for spatio-temporal Hawkes processes using a tensor recovery approach by formulating the location dependent influence function that captures the influence of historical events as a tensor kernel. We assume a low-rank structure for the tensor kernel and cast the estimation problem as a convex optimization problem using the Fourier transformed nuclear norm (TNN). We provide theoretical performance guarantees for our approach and present an algorithm to solve the optimization problem. Moreover, we demonstrate the efficiency of our estimation with numerical simulations.

We introduce a sketch-and-solve approach to speed up the Peng-Wei semidefinite relaxation of k-means clustering. When the data is appropriately separated we identify the k-means optimal clustering. Otherwise, our approach provides a high-confidence lower bound on the optimal k-means value. This lower bound is data-driven; it does not make any assumption on the data nor how it is generated. We provide code and an extensive set of numerical experiments where we use this approach to certify approximate optimality of clustering solutions obtained by k-means++.

This work demonstrates the ability to produce readily interpretable statistical metrics for model fit, fixed effects covariance coefficients, and prediction confidence. Importantly, this work compares 4 suitable and commonly applied epistemic UQ approaches, BNN, SWAG, MC dropout, and ensemble approaches in their ability to calculate these statistical metrics for the ARMED MEDL models. In our experiment for AD prognosis, not only do the UQ methods provide these benefits, but several UQ methods maintain the high performance of the original ARMED method, some even provide a modest (but not statistically significant) performance improvement. The ensemble models, especially the ensemble method with a 90% subsampling, performed well across all metrics we tested with (1) high performance that was comparable to the non-UQ ARMED model, (2) properly deweights the confounds probes and assigns them statistically insignificant p-values, (3) attains relatively high calibration of the output prediction confidence. Based on the results, the ensemble approaches, especially with a subsampling of 90%, provided the best all-round performance for prediction and uncertainty estimation, and achieved our goals to provide statistical significance for model fit, statistical significance covariate coefficients, and confidence in prediction, while maintaining the baseline performance of MEDL using ARMED

Over the past years, fashion-related challenges have gained a lot of attention in the research community. Outfit generation and recommendation, i.e., the composition of a set of items of different types (e.g., tops, bottom, shoes, accessories) that go well together, are among the most challenging ones. That is because items have to be both compatible amongst each other and also personalized to match the taste of the customer. Recently there has been a plethora of work targeted at tackling these problems by adopting various techniques and algorithms from the machine learning literature. However, to date, there is no extensive comparison of the performance of the different algorithms for outfit generation and recommendation. In this paper, we close this gap by providing a broad evaluation and comparison of various algorithms, including both personalized and non-personalized approaches, using online, real-world user data from one of Europe's largest fashion stores. We present the adaptations we made to some of those models to make them suitable for personalized outfit generation. Moreover, we provide insights for models that have not yet been evaluated on this task, specifically, GPT, BERT and Seq-to-Seq LSTM.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.63% of the time, while achieving a 1387x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 87,045 unique configurations.

While it has long been empirically observed that adversarial robustness may be at odds with standard accuracy and may have further disparate impacts on different classes, it remains an open question to what extent such observations hold and how the class imbalance plays a role within. In this paper, we attempt to understand this question of accuracy disparity by taking a closer look at linear classifiers under a Gaussian mixture model. We decompose the impact of adversarial robustness into two parts: an inherent effect that will degrade the standard accuracy on all classes, and the other caused by the class imbalance ratio, which will increase the accuracy disparity compared to standard training. Furthermore, we also extend our model to the general family of stable distributions. We demonstrate that while the constraint of adversarial robustness consistently degrades the standard accuracy in the balanced class setting, the class imbalance ratio plays a fundamentally different role in accuracy disparity compared to the Gaussian case, due to the heavy tail of the stable distribution. We additionally perform experiments on both synthetic and real-world datasets. The empirical results not only corroborate our theoretical findings, but also suggest that the implications may extend to nonlinear models over real-world datasets.

Object-goal navigation (Object-nav) entails searching, recognizing and navigating to a target object. Object-nav has been extensively studied by the Embodied-AI community, but most solutions are often restricted to considering static objects (e.g., television, fridge, etc.). We propose a modular framework for object-nav that is able to efficiently search indoor environments for not just static objects but also movable objects (e.g. fruits, glasses, phones, etc.) that frequently change their positions due to human intervention. Our contextual-bandit agent efficiently explores the environment by showing optimism in the face of uncertainty and learns a model of the likelihood of spotting different objects from each navigable location. The likelihoods are used as rewards in a weighted minimum latency solver to deduce a trajectory for the robot. We evaluate our algorithms in two simulated environments and a real-world setting, to demonstrate high sample efficiency and reliability.

Decentralized learning with private data is a central problem in machine learning. We propose a novel distillation-based decentralized learning technique that allows multiple agents with private non-iid data to learn from each other, without having to share their data, weights or weight updates. Our approach is communication efficient, utilizes an unlabeled public dataset and uses multiple auxiliary heads for each client, greatly improving training efficiency in the case of heterogeneous data. This approach allows individual models to preserve and enhance performance on their private tasks while also dramatically improving their performance on the global aggregated data distribution. We study the effects of data and model architecture heterogeneity and the impact of the underlying communication graph topology on learning efficiency and show that our agents can significantly improve their performance compared to learning in isolation.

Generally, regularization-based continual learning models limit access to the previous task data to imitate the real-world setting which has memory and privacy issues. However, this introduces a problem in these models by not being able to track the performance on each task. In other words, current continual learning methods are vulnerable to attacks done on the previous task. We demonstrate the vulnerability of regularization-based continual learning methods by presenting simple task-specific training time adversarial attack that can be used in the learning process of a new task. Training data generated by the proposed attack causes performance degradation on a specific task targeted by the attacker. Experiment results justify the vulnerability proposed in this paper and demonstrate the importance of developing continual learning models that are robust to adversarial attack.

Neural sequence models, especially transformers, exhibit a remarkable capacity for in-context learning. They can construct new predictors from sequences of labeled examples $(x, f(x))$ presented in the input without further parameter updates. We investigate the hypothesis that transformer-based in-context learners implement standard learning algorithms implicitly, by encoding smaller models in their activations, and updating these implicit models as new examples appear in the context. Using linear regression as a prototypical problem, we offer three sources of evidence for this hypothesis. First, we prove by construction that transformers can implement learning algorithms for linear models based on gradient descent and closed-form ridge regression. Second, we show that trained in-context learners closely match the predictors computed by gradient descent, ridge regression, and exact least-squares regression, transitioning between different predictors as transformer depth and dataset noise vary, and converging to Bayesian estimators for large widths and depths. Third, we present preliminary evidence that in-context learners share algorithmic features with these predictors: learners' late layers non-linearly encode weight vectors and moment matrices. These results suggest that in-context learning is understandable in algorithmic terms, and that (at least in the linear case) learners may rediscover standard estimation algorithms. Code and reference implementations are released at https://github.com/ekinakyurek/google-research/blob/master/incontext.

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning (MARL). The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall along the computational grid points. The model utilizes a wall eddy-viscosity formulation as the boundary condition, which is shown to provide better predictions of the mean velocity field, rather than the typical wall-shear stress formulation. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES (WMLES) of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow.

We consider a multi-agent episodic MDP setup where an agent (leader) takes action at each step of the episode followed by another agent (follower). The state evolution and rewards depend on the joint action pair of the leader and the follower. Such type of interactions can find applications in many domains such as smart grids, mechanism design, security, and policymaking. We are interested in how to learn policies for both the players with provable performance guarantee under a bandit feedback setting. We focus on a setup where both the leader and followers are {\em non-myopic}, i.e., they both seek to maximize their rewards over the entire episode and consider a linear MDP which can model continuous state-space which is very common in many RL applications. We propose a {\em model-free} RL algorithm and show that $\tilde{\mathcal{O}}(\sqrt{d^3H^3T})$ regret bounds can be achieved for both the leader and the follower, where $d$ is the dimension of the feature mapping, $H$ is the length of the episode, and $T$ is the total number of steps under the bandit feedback information setup. Thus, our result holds even when the number of states becomes infinite. The algorithm relies on {\em novel} adaptation of the LSVI-UCB algorithm. Specifically, we replace the standard greedy policy (as the best response) with the soft-max policy for both the leader and the follower. This turns out to be key in establishing uniform concentration bound for the value functions. To the best of our knowledge, this is the first sub-linear regret bound guarantee for the Markov games with non-myopic followers with function approximation.

Adaptation-relevant predictions of climate change are often derived by combining climate models in a multi-model ensemble. Model evaluation methods used in performance-based ensemble weighting schemes have limitations in the context of high-impact extreme events. We introduce a locally time-invariant model evaluation method with focus on assessing the simulation of extremes. We explore the behaviour of the proposed method in predicting extreme heat days in Nairobi.

Constrained multiagent reinforcement learning (C-MARL) is gaining importance as MARL algorithms find new applications in real-world systems ranging from energy systems to drone swarms. Most C-MARL algorithms use a primal-dual approach to enforce constraints through a penalty function added to the reward. In this paper, we study the structural effects of the primal-dual approach on the constraints and value function. First, we show that using the constraint evaluation as the penalty leads to a weak notion of safety, but by making simple modifications to the penalty function, we can enforce meaningful probabilistic safety constraints. Second, we exploit the structural effects of primal-dual methods on value functions, leading to improved value estimates. Simulations in a simple constrained multiagent environment show that our reinterpretation of the primal-dual method in terms of probabilistic constraints is meaningful, and that our proposed value estimation procedure improves convergence to a safe joint policy.

There has been increasing attention on planning model learning in classical planning. Most existing approaches, however, focus on learning planning models from structured data in symbolic representations. It is often difficult to obtain such structured data in real-world scenarios. Although a number of approaches have been developed for learning planning models from fully observed unstructured data (e.g., images), in many scenarios raw observations are often incomplete. In this paper, we provide a novel framework, \aType{Recplan}, for learning a transition model from partially observed raw image traces. More specifically, by considering the preceding and subsequent images in a trace, we learn the latent state representations of raw observations and then build a transition model based on such representations. Additionally, we propose a neural-network-based approach to learn a heuristic model that estimates the distance toward a given goal observation. Based on the learned transition model and heuristic model, we implement a classical planner for images. We exhibit empirically that our approach is more effective than a state-of-the-art approach of learning visual planning models in the environment with incomplete observations.

Predictive monitoring is a subfield of process mining that aims to predict how a running case will unfold in the future. One of its main challenges is forecasting the sequence of activities that will occur from a given point in time -- suffix prediction -- . Most approaches to the suffix prediction problem learn to predict the suffix by learning how to predict the next activity only, not learning from the whole suffix during the training phase. This paper proposes a novel architecture based on an encoder-decoder model with an attention mechanism that decouples the representation learning of the prefixes from the inference phase, predicting only the activities of the suffix. During the inference phase, this architecture is extended with a heuristic search algorithm that improves the selection of the activity for each index of the suffix. Our approach has been tested using 12 public event logs against 6 different state-of-the-art proposals, showing that it significantly outperforms these proposals.

Facial analysis systems have been deployed by large companies and critiqued by scholars and activists for the past decade. Many existing algorithmic audits examine the performance of these systems on later stage elements of facial analysis systems like facial recognition and age, emotion, or perceived gender prediction; however, a core component to these systems has been vastly understudied from a fairness perspective: face detection, sometimes called face localization. Since face detection is a pre-requisite step in facial analysis systems, the bias we observe in face detection will flow downstream to the other components like facial recognition and emotion prediction. Additionally, no prior work has focused on the robustness of these systems under various perturbations and corruptions, which leaves open the question of how various people are impacted by these phenomena. We present the first of its kind detailed benchmark of face detection systems, specifically examining the robustness to noise of commercial and academic models. We use both standard and recently released academic facial datasets to quantitatively analyze trends in face detection robustness. Across all the datasets and systems, we generally find that photos of individuals who are $\textit{masculine presenting}$, $\textit{older}$, of $\textit{darker skin type}$, or have $\textit{dim lighting}$ are more susceptible to errors than their counterparts in other identities.

Learning image representations using synthetic data allows training neural networks without some of the concerns associated with real images, such as privacy and bias. Existing work focuses on a handful of curated generative processes which require expert knowledge to design, making it hard to scale up. To overcome this, we propose training with a large dataset of twenty-one thousand programs, each one generating a diverse set of synthetic images. These programs are short code snippets, which are easy to modify and fast to execute using OpenGL. The proposed dataset can be used for both supervised and unsupervised representation learning, and reduces the gap between pre-training with real and procedurally generated images by 38%.

Deep learning methods have gained increased attention in various applications due to their outstanding performance. For exploring how this high performance relates to the proper use of data artifacts and the accurate problem formulation of a given task, interpretation models have become a crucial component in developing deep learning-based systems. Interpretation models enable the understanding of the inner workings of deep learning models and offer a sense of security in detecting the misuse of artifacts in the input data. Similar to prediction models, interpretation models are also susceptible to adversarial inputs. This work introduces two attacks, AdvEdge and AdvEdge$^{+}$, that deceive both the target deep learning model and the coupled interpretation model. We assess the effectiveness of proposed attacks against two deep learning model architectures coupled with four interpretation models that represent different categories of interpretation models. Our experiments include the attack implementation using various attack frameworks. We also explore the potential countermeasures against such attacks. Our analysis shows the effectiveness of our attacks in terms of deceiving the deep learning models and their interpreters, and highlights insights to improve and circumvent the attacks.

In this paper, we propose a robust election simulation model and independently developed election anomaly detection algorithm that demonstrates the simulation's utility. The simulation generates artificial elections with similar properties and trends as elections from the real world, while giving users control and knowledge over all the important components of the elections. We generate a clean election results dataset without fraud as well as datasets with varying degrees of fraud. We then measure how well the algorithm is able to successfully detect the level of fraud present. The algorithm determines how similar actual election results are as compared to the predicted results from polling and a regression model of other regions that have similar demographics. We use k-means to partition electoral regions into clusters such that demographic homogeneity is maximized among clusters. We then use a novelty detection algorithm implemented as a one-class Support Vector Machine where the clean data is provided in the form of polling predictions and regression predictions. The regression predictions are built from the actual data in such a way that the data supervises itself. We show both the effectiveness of the simulation technique and the machine learning model in its success in identifying fraudulent regions.

PAC-Bayes has recently re-emerged as an effective theory with which one can derive principled learning algorithms with tight performance guarantees. However, applications of PAC-Bayes to bandit problems are relatively rare, which is a great misfortune. Many decision-making problems in healthcare, finance and natural sciences can be modelled as bandit problems. In many of these applications, principled algorithms with strong performance guarantees would be very much appreciated. This survey provides an overview of PAC-Bayes performance bounds for bandit problems and an experimental comparison of these bounds. Our experimental comparison has revealed that available PAC-Bayes upper bounds on the cumulative regret are loose, whereas available PAC-Bayes lower bounds on the expected reward can be surprisingly tight. We found that an offline contextual bandit algorithm that learns a policy by optimising a PAC-Bayes bound was able to learn randomised neural network polices with competitive expected reward and non-vacuous performance guarantees.

Using data from cardiovascular surgery patients with long and highly variable post-surgical lengths of stay (LOS), we develop a modeling framework to reduce recovery unit congestion. We estimate the LOS and its probability distribution using machine learning models, schedule procedures on a rolling basis using a variety of optimization models, and estimate performance with simulation. The machine learning models achieved only modest LOS prediction accuracy, despite access to a very rich set of patient characteristics. Compared to the current paper-based system used in the hospital, most optimization models failed to reduce congestion without increasing wait times for surgery. A conservative stochastic optimization with sufficient sampling to capture the long tail of the LOS distribution outperformed the current manual process and other stochastic and robust optimization approaches. These results highlight the perils of using oversimplified distributional models of LOS for scheduling procedures and the importance of using optimization methods well-suited to dealing with long-tailed behavior.

Sparse reduced rank regression is an essential statistical learning method. In the contemporary literature, estimation is typically formulated as a nonconvex optimization that often yields to a local optimum in numerical computation. Yet, their theoretical analysis is always centered on the global optimum, resulting in a discrepancy between the statistical guarantee and the numerical computation. In this research, we offer a new algorithm to address the problem and establish an almost optimal rate for the algorithmic solution. We also demonstrate that the algorithm achieves the estimation with a polynomial number of iterations. In addition, we present a generalized information criterion to simultaneously ensure the consistency of support set recovery and rank estimation. Under the proposed criterion, we show that our algorithm can achieve the oracle reduced rank estimation with a significant probability. The numerical studies and an application in the ovarian cancer genetic data demonstrate the effectiveness and scalability of our approach.

For conceptual design, engineers rely on conventional iterative (often manual) techniques. Emerging parametric models facilitate design space exploration based on quantifiable performance metrics, yet remain time-consuming and computationally expensive. Pure optimisation methods, however, ignore qualitative aspects (e.g. aesthetics or construction methods). This paper provides a performance-driven design exploration framework to augment the human designer through a Conditional Variational Autoencoder (CVAE), which serves as forward performance predictor for given design features as well as an inverse design feature predictor conditioned on a set of performance requests. The CVAE is trained on 18'000 synthetically generated instances of a pedestrian bridge in Switzerland. Sensitivity analysis is employed for explainability and informing designers about (i) relations of the model between features and/or performances and (ii) structural improvements under user-defined objectives. A case study proved our framework's potential to serve as a future co-pilot for conceptual design studies of pedestrian bridges and beyond.

Probabilistic user modeling is essential for building collaborative AI systems within probabilistic frameworks. However, modern advanced user models, often designed as cognitive behavior simulators, are computationally prohibitive for interactive use in cooperative AI assistants. In this extended abstract, we address this problem by introducing widely-applicable differentiable surrogates for bypassing this computational bottleneck; the surrogates enable using modern behavioral models with online computational cost which is independent of their original computational cost. We show experimentally that modeling capabilities comparable to likelihood-free inference methods are achievable, with over eight orders of magnitude reduction in computational time. Finally, we demonstrate how AI-assistants can computationally feasibly use cognitive models in a previously studied menu-search task.

Temporal difference (TD) learning is a simple algorithm for policy evaluation in reinforcement learning. The performance of TD learning is affected by high variance and it can be naturally enhanced with variance reduction techniques, such as the Stochastic Variance Reduced Gradient (SVRG) method. Recently, multiple works have sought to fuse TD learning with SVRG to obtain a policy evaluation method with a geometric rate of convergence. However, the resulting convergence rate is significantly weaker than what is achieved by SVRG in the setting of convex optimization. In this work we utilize a recent interpretation of TD-learning as the splitting of the gradient of an appropriately chosen function, thus simplifying the algorithm and fusing TD with SVRG. We prove a geometric convergence bound with predetermined learning rate of 1/8, that is identical to the convergence bound available for SVRG in the convex setting.

We present MegaBlocks, a system for efficient Mixture-of-Experts (MoE) training on GPUs. Our system is motivated by the limitations of current frameworks, which restrict the dynamic routing in MoE layers to satisfy the constraints of existing software and hardware. These formulations force a tradeoff between model quality and hardware efficiency, as users must choose between dropping tokens from the computation or wasting computation and memory on padding. To address these limitations, we reformulate MoE computation in terms of block-sparse operations and develop new block-sparse GPU kernels that efficiently handle the dynamism present in MoEs. Our approach never drops tokens and maps efficiently to modern hardware, enabling end-to-end training speedups of up to 40% over MoEs trained with the state-of-the-art Tutel library and 2.4x over DNNs trained with the highly-optimized Megatron-LM framework.

Incorporating prior knowledge of physics laws and structural properties of dynamical systems into the design of deep learning architectures has proven to be a powerful technique for improving their computational efficiency and generalization capacity. Learning accurate models of robot dynamics is critical for safe and stable control. Autonomous mobile robots, including wheeled, aerial, and underwater vehicles, can be modeled as controlled Lagrangian or Hamiltonian rigid-body systems evolving on matrix Lie groups. In this paper, we introduce a new structure-preserving deep learning architecture, the Lie group Forced Variational Integrator Network (LieFVIN), capable of learning controlled Lagrangian or Hamiltonian dynamics on Lie groups, either from position-velocity or position-only data. By design, LieFVINs preserve both the Lie group structure on which the dynamics evolve and the symplectic structure underlying the Hamiltonian or Lagrangian systems of interest. The proposed architecture learns surrogate discrete-time flow maps instead of surrogate vector fields, which allows better and faster prediction without requiring the use of a numerical integrator, neural ODE, or adjoint techniques. Furthermore, the learnt discrete-time dynamics can be combined seamlessly with computationally scalable discrete-time (optimal) control strategies.

Diffusion models, which learn to reverse a signal destruction process to generate new data, typically require the signal at each step to have the same dimension. We argue that, considering the spatial redundancy in image signals, there is no need to maintain a high dimensionality in the evolution process, especially in the early generation phase. To this end, we make a theoretical generalization of the forward diffusion process via signal decomposition. Concretely, we manage to decompose an image into multiple orthogonal components and control the attenuation of each component when perturbing the image. That way, along with the noise strength increasing, we are able to diminish those inconsequential components and thus use a lower-dimensional signal to represent the source, barely losing information. Such a reformulation allows to vary dimensions in both training and inference of diffusion models. Extensive experiments on a range of datasets suggest that our approach substantially reduces the computational cost and achieves on-par or even better synthesis performance compared to baseline methods. We also show that our strategy facilitates high-resolution image synthesis and improves FID of diffusion model trained on FFHQ at $1024\times1024$ resolution from 52.40 to 10.46. Code and models will be made publicly available.

This paper presents a multi-agent Deep Reinforcement Learning (DRL) framework for autonomous control and integration of renewable energy resources into smart power grid systems. In particular, the proposed framework jointly considers demand response (DR) and distributed energy management (DEM) for residential end-users. DR has a widely recognized potential for improving power grid stability and reliability, while at the same time reducing end-users energy bills. However, the conventional DR techniques come with several shortcomings, such as the inability to handle operational uncertainties while incurring end-user disutility, which prevents widespread adoption in real-world applications. The proposed framework addresses these shortcomings by implementing DR and DEM based on real-time pricing strategy that is achieved using deep reinforcement learning. Furthermore, this framework enables the power grid service provider to leverage distributed energy resources (i.e., PV rooftop panels and battery storage) as dispatchable assets to support the smart grid during peak hours, thus achieving management of distributed energy resources. Simulation results based on the Deep Q-Network (DQN) demonstrate significant improvements of the 24-hour accumulative profit for both prosumers and the power grid service provider, as well as major reductions in the utilization of the power grid reserve generators.

We develop an extension of posterior sampling for reinforcement learning (PSRL) that is suited for a continuing agent-environment interface and integrates naturally into agent designs that scale to complex environments. The approach maintains a statistically plausible model of the environment and follows a policy that maximizes expected $\gamma$-discounted return in that model. At each time, with probability $1-\gamma$, the model is replaced by a sample from the posterior distribution over environments. For a suitable schedule of $\gamma$, we establish an $\tilde{O}(\tau S \sqrt{A T})$ bound on the Bayesian regret, where $S$ is the number of environment states, $A$ is the number of actions, and $\tau$ denotes the reward averaging time, which is a bound on the duration required to accurately estimate the average reward of any policy.

The physics-informed neural operator (PINO) is a machine learning architecture that has shown promising empirical results for learning partial differential equations. PINO uses the Fourier neural operator (FNO) architecture to overcome the optimization challenges often faced by physics-informed neural networks. Since the convolution operator in PINO uses the Fourier series representation, its gradient can be computed exactly on the Fourier space. While Fourier series cannot represent nonperiodic functions, PINO and FNO still have the expressivity to learn nonperiodic problems with Fourier extension via padding. However, computing the Fourier extension in the physics-informed optimization requires solving an ill-conditioned system, resulting in inaccurate derivatives which prevent effective optimization. In this work, we present an architecture that leverages Fourier continuation (FC) to apply the exact gradient method to PINO for nonperiodic problems. This paper investigates three different ways that FC can be incorporated into PINO by testing their performance on a 1D blowup problem. Experiments show that FC-PINO outperforms padded PINO, improving equation loss by several orders of magnitude, and it can accurately capture the third order derivatives of nonsmooth solution functions.

Graph Neural Networks (GNNs) had been demonstrated to be inherently susceptible to the problems of over-smoothing and over-squashing. These issues prohibit the ability of GNNs to model complex graph interactions by limiting their effectiveness at taking into account distant information. Our study reveals the key connection between the local graph geometry and the occurrence of both of these issues, thereby providing a unified framework for studying them at a local scale using the Ollivier's Ricci curvature. Based on our theory, a number of principled methods are proposed to alleviate the over-smoothing and over-squashing issues.

Modern deep networks can be better generalized when trained with noisy samples and regularization techniques. Mixup and CutMix have been proven to be effective for data augmentation to help avoid overfitting. Previous Mixup-based methods linearly combine images and labels to generate additional training data. However, this is problematic if the object does not occupy the whole image as we demonstrate in Figure 1. Correctly assigning the label weights is hard even for human beings and there is no clear criterion to measure it. To tackle this problem, in this paper, we propose LUMix, which models such uncertainty by adding label perturbation during training. LUMix is simple as it can be implemented in just a few lines of code and can be universally applied to any deep networks \eg CNNs and Vision Transformers, with minimal computational cost. Extensive experiments show that our LUMix can consistently boost the performance for networks with a wide range of diversity and capacity on ImageNet, \eg $+0.7\%$ for a small model DeiT-S and $+0.6\%$ for a large variant XCiT-L. We also demonstrate that LUMix can lead to better robustness when evaluated on ImageNet-O and ImageNet-A. The source code can be found \href{https://github.com/kevin-ssy/LUMix}{here}

In an era of countless content offerings, recommender systems alleviate information overload by providing users with personalized content suggestions. Due to the scarcity of explicit user feedback, modern recommender systems typically optimize for the same fixed combination of implicit feedback signals across all users. However, this approach disregards a growing body of work highlighting that (i) implicit signals can be used by users in diverse ways, signaling anything from satisfaction to active dislike, and (ii) different users communicate preferences in different ways. We propose applying the recent Interaction Grounded Learning (IGL) paradigm to address the challenge of learning representations of diverse user communication modalities. Rather than taking a fixed, human-designed reward function, IGL is able to learn personalized reward functions for different users and then optimize directly for the latent user satisfaction. We demonstrate the success of IGL with experiments using simulations as well as with real-world production traces.

In this work, a machine learning approach is developed for predicting the outcomes of football matches. The novelty of this research lies in the utilisation of the Kelly Index to first classify matches into categories where each one denotes the different levels of predictive difficulty. Classification models using a wide suite of algorithms were developed for each category of matches in order to determine the efficacy of the approach. In conjunction to this, a set of previously unexplored features were engineering including Elo-based variables. The dataset originated from the Premier League match data covering the 2019-2021 seasons. The findings indicate that the process of decomposing the predictive problem into sub-tasks was effective and produced competitive results with prior works, while the ensemble-based methods were the most effective. The paper also devised an investment strategy in order to evaluate its effectiveness by benchmarking against bookmaker odds. An approach was developed that minimises risk by combining the Kelly Index with the predefined confidence thresholds of the predictive models. The experiments found that the proposed strategy can return a profit when following a conservative approach that focuses primarily on easy-to-predict matches where the predictive models display a high confidence level.

Forecasting time series with extreme events has been a challenging and prevalent research topic, especially when the time series data are affected by complicated uncertain factors, such as is the case in hydrologic prediction. Diverse traditional and deep learning models have been applied to discover the nonlinear relationships and recognize the complex patterns in these types of data. However, existing methods usually ignore the negative influence of imbalanced data, or severe events, on model training. Moreover, methods are usually evaluated on a small number of generally well-behaved time series, which does not show their ability to generalize. To tackle these issues, we propose a novel probability-enhanced neural network model, called NEC+, which concurrently learns extreme and normal prediction functions and a way to choose among them via selective back propagation. We evaluate the proposed model on the difficult 3-day ahead hourly water level prediction task applied to 9 reservoirs in California. Experimental results demonstrate that the proposed model significantly outperforms state-of-the-art baselines and exhibits superior generalization ability on data with diverse distributions.

Rising usage of deep neural networks to perform decision making in critical applications like medical diagnosis and financial analysis have raised concerns regarding their reliability and trustworthiness. As automated systems become more mainstream, it is important their decisions be transparent, reliable and understandable by humans for better trust and confidence. To this effect, concept-based models such as Concept Bottleneck Models (CBMs) and Self-Explaining Neural Networks (SENN) have been proposed which constrain the latent space of a model to represent high level concepts easily understood by domain experts in the field. Although concept-based models promise a good approach to both increasing explainability and reliability, it is yet to be shown if they demonstrate robustness and output consistent concepts under systematic perturbations to their inputs. To better understand performance of concept-based models on curated malicious samples, in this paper, we aim to study their robustness to adversarial perturbations, which are also known as the imperceptible changes to the input data that are crafted by an attacker to fool a well-learned concept-based model. Specifically, we first propose and analyze different malicious attacks to evaluate the security vulnerability of concept based models. Subsequently, we propose a potential general adversarial training-based defense mechanism to increase robustness of these systems to the proposed malicious attacks. Extensive experiments on one synthetic and two real-world datasets demonstrate the effectiveness of the proposed attacks and the defense approach.

Data mixing strategies (e.g., CutMix) have shown the ability to greatly improve the performance of convolutional neural networks (CNNs). They mix two images as inputs for training and assign them with a mixed label with the same ratio. While they are shown effective for vision transformers (ViTs), we identify a token fluctuation phenomenon that has suppressed the potential of data mixing strategies. We empirically observe that the contributions of input tokens fluctuate as forward propagating, which might induce a different mixing ratio in the output tokens. The training target computed by the original data mixing strategy can thus be inaccurate, resulting in less effective training. To address this, we propose a token-label alignment (TL-Align) method to trace the correspondence between transformed tokens and the original tokens to maintain a label for each token. We reuse the computed attention at each layer for efficient token-label alignment, introducing only negligible additional training costs. Extensive experiments demonstrate that our method improves the performance of ViTs on image classification, semantic segmentation, objective detection, and transfer learning tasks. Code is available at: https://github.com/Euphoria16/TL-Align.

As deep neural networks can easily overfit noisy labels, robust training in the presence of noisy labels is becoming an important challenge in modern deep learning. While existing methods address this problem in various directions, they still produce unpredictable sub-optimal results since they rely on the posterior information estimated by the feature extractor corrupted by noisy labels. Lipschitz regularization successfully alleviates this problem by training a robust feature extractor, but it requires longer training time and expensive computations. Motivated by this, we propose a simple yet effective method, called ALASCA, which efficiently provides a robust feature extractor under label noise. ALASCA integrates two key ingredients: (1) adaptive label smoothing based on our theoretical analysis that label smoothing implicitly induces Lipschitz regularization, and (2) auxiliary classifiers that enable practical application of intermediate Lipschitz regularization with negligible computations. We conduct wide-ranging experiments for ALASCA and combine our proposed method with previous noise-robust methods on several synthetic and real-world datasets. Experimental results show that our framework consistently improves the robustness of feature extractors and the performance of existing baselines with efficiency. Our code is available at https://github.com/jongwooko/ALASCA.

Continual Learning is a step towards lifelong intelligence where models continuously learn from recently collected data without forgetting previous knowledge. Existing continual learning approaches mostly focus on image classification in the class-incremental setup with clear task boundaries and unlimited computational budget. This work explores Online Domain-Incremental Continual Segmentation~(ODICS), a real-world problem that arises in many applications, \eg, autonomous driving. In ODICS, the model is continually presented with batches of densely labeled images from different domains; computation is limited and no information about the task boundaries is available. In autonomous driving, this may correspond to the realistic scenario of training a segmentation model over time on a sequence of cities. We analyze several existing continual learning methods and show that they do not perform well in this setting despite working well in class-incremental segmentation. We propose SimCS, a parameter-free method complementary to existing ones that leverages simulated data as a continual learning regularizer. Extensive experiments show consistent improvements over different types of continual learning methods that use regularizers and even replay.

A large number of empirical studies on applying self-attention models in the domain of recommender systems are based on offline evaluation and metrics computed on standardized datasets, without insights on how these models perform in real life scenarios. Moreover, many of them do not consider information such as item and customer metadata, although deep-learning recommenders live up to their full potential only when numerous features of heterogeneous types are included. Also, typically recommendation models are designed to serve well only a single use case, which increases modeling complexity and maintenance costs, and may lead to inconsistent customer experience. In this work, we present a reusable Attention-based Fashion Recommendation Algorithm (AFRA), that utilizes various interaction types with different fashion entities such as items (e.g., shirt), outfits and influencers, and their heterogeneous features. Moreover, we leverage temporal and contextual information to address both short and long-term customer preferences. We show its effectiveness on outfit recommendation use cases, in particular: 1) personalized ranked feed; 2) outfit recommendations by style; 3) similar item recommendation and 4) in-session recommendations inspired by most recent customer actions. We present both offline and online experimental results demonstrating substantial improvements in customer retention and engagement.

Contrails, short for condensation trails, are line-shaped ice clouds produced by aircraft engine exhaust when they fly through cold and humid air. They generate a greenhouse effect by absorbing or directing back to Earth approximately 33% of emitted outgoing longwave radiation. They account for over half of the climate change resulting from aviation activities. Avoiding contrails and adjusting flight routes could be an inexpensive and effective way to reduce their impact. An accurate, automated, and reliable detection algorithm is required to develop and evaluate contrail avoidance strategies. Advancement in contrail detection has been severely limited due to several factors, primarily due to a lack of quality-labeled data. Recently, proposed a large human-labeled Landsat-8 contrails dataset. Each contrail is carefully labeled with various inputs in various scenes of Landsat-8 satellite imagery. In this work, we benchmark several popular segmentation models with combinations of different loss functions and encoder backbones. This work is the first to apply state-of-the-art segmentation techniques to detect contrails in low-orbit satellite imagery. Our work can also be used as an open benchmark for contrail segmentation and is publicly available.

Producing high-quality forecasts of key climate variables such as temperature and precipitation on subseasonal time scales has long been a gap in operational forecasting. Recent studies have shown promising results using machine learning (ML) models to advance subseasonal forecasting (SSF), but several open questions remain. First, several past approaches use the average of an ensemble of physics-based forecasts as an input feature of these models. However, ensemble forecasts contain information that can aid prediction beyond only the ensemble mean. Second, past methods have focused on average performance, whereas forecasts of extreme events are far more important for planning and mitigation purposes. Third, climate forecasts correspond to a spatially-varying collection of forecasts, and different methods account for spatial variability in the response differently. Trade-offs between different approaches may be mitigated with model stacking. This paper describes the application of a variety of ML methods used to predict monthly average precipitation and two meter temperature using physics-based predictions (ensemble forecasts) and observational data such as relative humidity, pressure at sea level, or geopotential height, two weeks in advance for the whole continental United States. Regression, quantile regression, and tercile classification tasks using linear models, random forests, convolutional neural networks, and stacked models are considered. The proposed models outperform common baselines such as historical averages (or quantiles) and ensemble averages (or quantiles). This paper further includes an investigation of feature importance, trade-offs between using the full ensemble or only the ensemble average, and different modes of accounting for spatial variability.

We consider autocovariance operators of a stationary stochastic process on a Polish space that is embedded into a reproducing kernel Hilbert space. We investigate how empirical estimates of these operators converge along realizations of the process under various conditions. In particular, we examine ergodic and strongly mixing processes and obtain several asymptotic results as well as finite sample error bounds. We provide applications of our theory in terms of consistency results for kernel PCA with dependent data and the conditional mean embedding of transition probabilities. Finally, we use our approach to examine the nonparametric estimation of Markov transition operators and highlight how our theory can give a consistency analysis for a large family of spectral analysis methods including kernel-based dynamic mode decomposition.

Two-sample tests are important in statistics and machine learning, both as tools for scientific discovery as well as to detect distribution shifts. This led to the development of many sophisticated test procedures going beyond the standard supervised learning frameworks, whose usage can require specialized knowledge about two-sample testing. We use a simple test that takes the mean discrepancy of a witness function as the test statistic and prove that minimizing a squared loss leads to a witness with optimal testing power. This allows us to leverage recent advancements in AutoML. Without any user input about the problems at hand, and using the same method for all our experiments, our AutoML two-sample test achieves competitive performance on a diverse distribution shift benchmark as well as on challenging two-sample testing problems. We provide an implementation of the AutoML two-sample test in the Python package autotst.

Artificial intelligence for graphs (graph AI) has achieved remarkable success in modeling complex systems, ranging from dynamic networks in biology to interacting particle systems in physics. However, the increasingly heterogeneous graph datasets call for multimodal methods that can combine different inductive biases: the set of assumptions that algorithms use to make predictions for inputs they have not encountered during training. Learning on multimodal graph datasets presents fundamental challenges because the inductive biases can vary by data modality and graphs might not be explicitly given in the input. To address these challenges, multimodal graph AI methods combine different modalities while leveraging cross-modal dependencies. Here, we survey 145 studies in graph AI and realize that diverse datasets are increasingly combined using graphs and fed into sophisticated multimodal methods, specified as image-intensive, knowledge-grounded and language-intensive models. Using this categorization, we introduce a blueprint for multimodal graph AI to study existing methods and guide the design of future methods.

Data scarcity is a notable problem, especially in the medical domain, due to patient data laws. Therefore, efficient Pre-Training techniques could help in combating this problem. In this paper, we demonstrate that a model trained on the time direction of functional neuro-imaging data could help in any downstream task, for example, classifying diseases from healthy controls in fMRI data. We train a Deep Neural Network on Independent components derived from fMRI data using the Independent component analysis (ICA) technique. It learns time direction in the ICA-based data. This pre-trained model is further trained to classify brain disorders in different datasets. Through various experiments, we have shown that learning time direction helps a model learn some causal relation in fMRI data that helps in faster convergence, and consequently, the model generalizes well in downstream classification tasks even with fewer data records.

How do we know when the predictions made by a classifier can be trusted? This is a fundamental problem that also has immense practical applicability, especially in safety-critical areas such as medicine and autonomous driving. The de facto approach of using the classifier's softmax outputs as a proxy for trustworthiness suffers from the over-confidence issue; while the most recent works incur problems such as additional retraining cost and accuracy versus trustworthiness trade-off. In this work, we argue that the trustworthiness of a classifier's prediction for a sample is highly associated with two factors: the sample's neighborhood information and the classifier's output. To combine the best of both worlds, we design a model-agnostic post-hoc approach NeighborAgg to leverage the two essential information via an adaptive neighborhood aggregation. Theoretically, we show that NeighborAgg is a generalized version of a one-hop graph convolutional network, inheriting the powerful modeling ability to capture the varying similarity between samples within each class. We also extend our approach to the closely related task of mislabel detection and provide a theoretical coverage guarantee to bound the false negative. Empirically, extensive experiments on image and tabular benchmarks verify our theory and suggest that NeighborAgg outperforms other methods, achieving state-of-the-art trustworthiness performance.

A wide range of techniques have been proposed in recent years for designing neural networks for 3D data that are equivariant under rotation and translation of the input. Most approaches for equivariance under the Euclidean group $\mathrm{SE}(3)$ of rotations and translations fall within one of the two major categories. The first category consists of methods that use $\mathrm{SE}(3)$-convolution which generalizes classical $\mathbb{R}^3$-convolution on signals over $\mathrm{SE}(3)$. Alternatively, it is possible to use \textit{steerable convolution} which achieves $\mathrm{SE}(3)$-equivariance by imposing constraints on $\mathbb{R}^3$-convolution of tensor fields. It is known by specialists in the field that the two approaches are equivalent, with steerable convolution being the Fourier transform of $\mathrm{SE}(3)$ convolution. Unfortunately, these results are not widely known and moreover the exact relations between deep learning architectures built upon these two approaches have not been precisely described in the literature on equivariant deep learning. In this work we provide an in-depth analysis of both methods and their equivalence and relate the two constructions to multiview convolutional networks. Furthermore, we provide theoretical justifications of separability of $\mathrm{SE}(3)$ group convolution, which explain the applicability and success of some recent approaches. Finally, we express different methods using a single coherent formalism and provide explicit formulas that relate the kernels learned by different methods. In this way, our work helps to unify different previously-proposed techniques for achieving roto-translational equivariance, and helps to shed light on both the utility and precise differences between various alternatives. We also derive new TFN non-linearities from our equivalence principle and test them on practical benchmark datasets.

Front-door adjustment is a classic technique to estimate causal effects from a specified directed acyclic graph (DAG) and observed data. The advantage of this approach is that it uses observed mediators to identify causal effects, which is possible even in the presence of unobserved confounding. While the statistical properties of the front-door estimation are quite well understood, its algorithmic aspects remained unexplored for a long time. Recently, Jeong, Tian, and Barenboim [NeurIPS 2022] have presented the first polynomial-time algorithm for finding sets satisfying the front-door criterion in a given DAG, with an $O(n^3(n+m))$ run time, where $n$ denotes the number of variables and $m$ the number of edges of the graph. In our work, we give the first linear-time, i.e. $O(n+m)$, algorithm for this task, which thus reaches the asymptotically optimal time complexity, as the size of the input is $\Omega(n+m)$. We also provide an algorithm to enumerate all front-door adjustment sets in a given DAG with delay $O(n(n + m))$. These results improve the algorithms by Jeong et al. [2022] for the two tasks by a factor of $n^3$, respectively.

Deep learning methods have shown outstanding classification accuracy in medical imaging problems, which is largely attributed to the availability of large-scale datasets manually annotated with clean labels. However, given the high cost of such manual annotation, new medical imaging classification problems may need to rely on machine-generated noisy labels extracted from radiology reports. Indeed, many Chest X-ray (CXR) classifiers have already been modelled from datasets with noisy labels, but their training procedure is in general not robust to noisy-label samples, leading to sub-optimal models. Furthermore, CXR datasets are mostly multi-label, so current noisy-label learning methods designed for multi-class problems cannot be easily adapted. In this paper, we propose a new method designed for the noisy multi-label CXR learning, which detects and smoothly re-labels samples from the dataset, which is then used to train common multi-label classifiers. The proposed method optimises a bag of multi-label descriptors (BoMD) to promote their similarity with the semantic descriptors produced by BERT models from the multi-label image annotation. Our experiments on diverse noisy multi-label training sets and clean testing sets show that our model has state-of-the-art accuracy and robustness in many CXR multi-label classification benchmarks.

We demonstrate that self-learning techniques like entropy minimization and pseudo-labeling are simple and effective at improving performance of a deployed computer vision model under systematic domain shifts. We conduct a wide range of large-scale experiments and show consistent improvements irrespective of the model architecture, the pre-training technique or the type of distribution shift. At the same time, self-learning is simple to use in practice because it does not require knowledge or access to the original training data or scheme, is robust to hyperparameter choices, is straight-forward to implement and requires only a few adaptation epochs. This makes self-learning techniques highly attractive for any practitioner who applies machine learning algorithms in the real world. We present state-of-the-art adaptation results on CIFAR10-C (8.5% error), ImageNet-C (22.0% mCE), ImageNet-R (17.4% error) and ImageNet-A (14.8% error), theoretically study the dynamics of self-supervised adaptation methods and propose a new classification dataset (ImageNet-D) which is challenging even with adaptation.

Sensor-based remote health monitoring is used in industrial, urban and healthcare settings to monitor ongoing operation of equipment and human health. An important aim is to intervene early if anomalous events or adverse health is detected. In the wild, these anomaly detection approaches are challenged by noise, label scarcity, high dimensionality, explainability and wide variability in operating environments. The Contextual Matrix Profile (CMP) is a configurable 2-dimensional version of the Matrix Profile (MP) that uses the distance matrix of all subsequences of a time series to discover patterns and anomalies. The CMP is shown to enhance the effectiveness of the MP and other SOTA methods at detecting, visualising and interpreting true anomalies in noisy real world data from different domains. It excels at zooming out and identifying temporal patterns at configurable time scales. However, the CMP does not address cross-sensor information, and cannot scale to high dimensional data. We propose a novel, self-supervised graph-based approach for temporal anomaly detection that works on context graphs generated from the CMP distance matrix. The learned graph embeddings encode the anomalous nature of a time context. In addition, we evaluate other graph outlier algorithms for the same task. Given our pipeline is modular, graph construction, generation of graph embeddings, and pattern recognition logic can all be chosen based on the specific pattern detection application. We verified the effectiveness of graph-based anomaly detection and compared it with the CMP and 3 state-of-the art methods on two real-world healthcare datasets with different anomalies. Our proposed method demonstrated better recall, alert rate and generalisability.

Mechanistic cardiac electrophysiology models allow for personalized simulations of the electrical activity in the heart and the ensuing electrocardiogram (ECG) on the body surface. As such, synthetic signals possess known ground truth labels of the underlying disease and can be employed for validation of machine learning ECG analysis tools in addition to clinical signals. Recently, synthetic ECGs were used to enrich sparse clinical data or even replace them completely during training leading to improved performance on real-world clinical test data. We thus generated a novel synthetic database comprising a total of 16,900 12 lead ECGs based on electrophysiological simulations equally distributed into healthy control and 7 pathology classes. The pathological case of myocardial infraction had 6 sub-classes. A comparison of extracted features between the virtual cohort and a publicly available clinical ECG database demonstrated that the synthetic signals represent clinical ECGs for healthy and pathological subpopulations with high fidelity. The ECG database is split into training, validation, and test folds for development and objective assessment of novel machine learning algorithms.

Recent work has improved language models (LMs) remarkably by equipping them with a non-parametric memory component. However, most existing approaches only introduce mem-ories at testing time or represent them using a separately trained encoder, resulting in suboptimal training of the language model. In this work, we present TRIME, a novel yet simple training approach designed for training LMs with memory augmentation. Our approach uses a training objective that directly takes in-batch examples as accessible memory. We also present new methods for memory construction and data batching, which are used for adapting to different sets of memories--local, long-term, and external memory--at testing time. We evaluate TRIME on multiple language modeling and machine translation benchmarks and show that it is able to achieve significant improvements across all the settings. Concretely, TRIME reduces the perplexity from 18.70 to 15.37 on WIKITEXT-103, by effectively leveraging a large memory set from the training corpus. Compared to standard LM training, TRIME adds negligible computational overhead and is compatible with different neural architectures, making it a versatile solution for training memory-augmented LMs.

This paper introduces and studies zero-base generalized few-shot learning (zero-base GFSL), which is an extreme yet practical version of few-shot learning problem. Motivated by the cases where base data is not available due to privacy or ethical issues, the goal of zero-base GFSL is to newly incorporate the knowledge of few samples of novel classes into a pretrained model without any samples of base classes. According to our analysis, we discover the fact that both mean and variance of the weight distribution of novel classes are not properly established, compared to those of base classes. The existing GFSL methods attempt to make the weight norms balanced, which we find helps only the variance part, but discard the importance of mean of weights particularly for novel classes, leading to the limited performance in the GFSL problem even with base data. In this paper, we overcome this limitation by proposing a simple yet effective normalization method that can effectively control both mean and variance of the weight distribution of novel classes without using any base samples and thereby achieve a satisfactory performance on both novel and base classes. Our experimental results somewhat surprisingly show that the proposed zero-base GFSL method that does not utilize any base samples even outperforms the existing GFSL methods that make the best use of base data.

Causal disentanglement seeks a representation of data involving latent variables that relate to one another via a causal model. A representation is identifiable if both the latent model and the transformation from latent to observed variables are unique. In this paper, we study observed variables that are a linear transformation of a linear latent causal model. Data from interventions are necessary for identifiability: if one latent variable is missing an intervention, we show that there exist distinct models that cannot be distinguished. Conversely, we show that a single intervention on each latent variable is sufficient for identifiability. Our proof uses a generalization of the RQ decomposition of a matrix that replaces the usual orthogonal and upper triangular conditions with analogues depending on a partial order on the rows of the matrix, with partial order determined by a latent causal model. We corroborate our theoretical results with a method for causal disentanglement that accurately recovers a latent causal model.

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small sets of quantum-mechanical reference data. Larger datasets of this kind are becoming available, but remain expensive to generate. Here we demonstrate the use of a large dataset that we have "synthetically" labelled with per-atom energies from an existing ML potential model. The cheapness of this process, compared to the quantum-mechanical ground truth, allows us to generate millions of datapoints, in turn enabling rapid experimentation with atomistic ML models from the small- to the large-data regime. This approach allows us here to compare regression frameworks in depth, and to explore visualisation based on learned representations. We also show that learning synthetic data labels can be a useful pre-training task for subsequent fine-tuning on small datasets. In the future, we expect that our open-sourced dataset, and similar ones, will be useful in rapidly exploring deep-learning models in the limit of abundant chemical data.

The existence of label noise imposes significant challenges (e.g., poor generalization) on the training process of deep neural networks (DNN). As a remedy, this paper introduces a permutation layer learning approach termed PermLL to dynamically calibrate the training process of the DNN subject to instance-dependent and instance-independent label noise. The proposed method augments the architecture of a conventional DNN by an instance-dependent permutation layer. This layer is essentially a convex combination of permutation matrices that is dynamically calibrated for each sample. The primary objective of the permutation layer is to correct the loss of noisy samples mitigating the effect of label noise. We provide two variants of PermLL in this paper: one applies the permutation layer to the model's prediction, while the other applies it directly to the given noisy label. In addition, we provide a theoretical comparison between the two variants and show that previous methods can be seen as one of the variants. Finally, we validate PermLL experimentally and show that it achieves state-of-the-art performance on both real and synthetic datasets.

This paper focuses on analyzing and improving the commonsense ability of recent popular vision-language (VL) models. Despite the great success, we observe that existing VL-models still lack commonsense knowledge/reasoning ability (e.g., "Lemons are sour"), which is a vital component towards artificial general intelligence. Through our analysis, we find one important reason is that existing large-scale VL datasets do not contain much commonsense knowledge, which motivates us to improve the commonsense of VL-models from the data perspective. Rather than collecting a new VL training dataset, we propose a more scalable strategy, i.e., "Data Augmentation with kNowledge graph linearization for CommonsensE capability" (DANCE). It can be viewed as one type of data augmentation technique, which can inject commonsense knowledge into existing VL datasets on the fly during training. More specifically, we leverage the commonsense knowledge graph (e.g., ConceptNet) and create variants of text description in VL datasets via bidirectional sub-graph sequentialization. For better commonsense evaluation, we further propose the first retrieval-based commonsense diagnostic benchmark. By conducting extensive experiments on some representative VL-models, we demonstrate that our DANCE technique is able to significantly improve the commonsense ability while maintaining the performance on vanilla retrieval tasks. The code and data are available at https://github.com/pleaseconnectwifi/DANCE

We study the problem of computing an approximate Nash equilibrium of continuous-action game without access to gradients. Such game access is common in reinforcement learning settings, where the environment is typically treated as a black box. To tackle this problem, we apply zeroth-order optimization techniques that combine smoothed gradient estimators with equilibrium-finding dynamics. We model players' strategies using artificial neural networks. In particular, we use randomized policy networks to model mixed strategies. These take noise in addition to an observation as input and can flexibly represent arbitrary observation-dependent, continuous-action distributions. Being able to model such mixed strategies is crucial for tackling continuous-action games that lack pure-strategy equilibria. We evaluate the performance of our method using an approximation of the Nash convergence metric from game theory, which measures how much players can benefit from unilaterally changing their strategy. We apply our method to continuous Colonel Blotto games, single-item and multi-item auctions, and a visibility game. The experiments show that our method can quickly find high-quality approximate equilibria. Furthermore, they show that the dimensionality of the input noise is crucial for performance. To our knowledge, this paper is the first to solve general continuous-action games with unrestricted mixed strategies and without any gradient information.

Adversarial training has been empirically shown to be more prone to overfitting than standard training. The exact underlying reasons still need to be fully understood. In this paper, we identify one cause of overfitting related to current practices of generating adversarial samples from misclassified samples. To address this, we propose an alternative approach that leverages the misclassified samples to mitigate the overfitting problem. We show that our approach achieves better generalization while having comparable robustness to state-of-the-art adversarial training methods on a wide range of computer vision, natural language processing, and tabular tasks.

In this paper, we propose a novel technique to accelerate Ising machines hyperparameter tuning. Firstly, we define Ising machine performance and explain the goal of hyperparameter tuning in regard to this performance definition. Secondly, we compare well-known hyperparameter tuning techniques, namely random sampling and Tree-structured Parzen Estimator (TPE) on different combinatorial optimization problems. Thirdly, we propose a new convergence acceleration method for TPE which we call "FastConvergence".It aims at limiting the number of required TPE trials to reach best performing hyperparameter values combination. We compare FastConvergence to previously mentioned well-known hyperparameter tuning techniques to show its effectiveness. For experiments, well-known Travel Salesman Problem (TSP) and Quadratic Assignment Problem (QAP) instances are used as input. The Ising machine used is Fujitsu's third generation Digital Annealer (DA). Results show, in most cases, FastConvergence can reach similar results to TPE alone within less than half the number of trials.

Error correction techniques have been used to refine the output sentences from automatic speech recognition (ASR) models and achieve a lower word error rate (WER) than original ASR outputs. Previous works usually use a sequence-to-sequence model to correct an ASR output sentence autoregressively, which causes large latency and cannot be deployed in online ASR services. A straightforward solution to reduce latency, inspired by non-autoregressive (NAR) neural machine translation, is to use an NAR sequence generation model for ASR error correction, which, however, comes at the cost of significantly increased ASR error rate. In this paper, observing distinctive error patterns and correction operations (i.e., insertion, deletion, and substitution) in ASR, we propose FastCorrect, a novel NAR error correction model based on edit alignment. In training, FastCorrect aligns each source token from an ASR output sentence to the target tokens from the corresponding ground-truth sentence based on the edit distance between the source and target sentences, and extracts the number of target tokens corresponding to each source token during edition/correction, which is then used to train a length predictor and to adjust the source tokens to match the length of the target sentence for parallel generation. In inference, the token number predicted by the length predictor is used to adjust the source tokens for target sequence generation. Experiments on the public AISHELL-1 dataset and an internal industrial-scale ASR dataset show the effectiveness of FastCorrect for ASR error correction: 1) it speeds up the inference by 6-9 times and maintains the accuracy (8-14% WER reduction) compared with the autoregressive correction model; and 2) it outperforms the popular NAR models adopted in neural machine translation and text edition by a large margin.

Modern video games are becoming richer and more complex in terms of game mechanics. This complexity allows for the emergence of a wide variety of ways to play the game across the players. From the point of view of the game designer, this means that one needs to anticipate a lot of different ways the game could be played. Machine Learning (ML) could help address this issue. More precisely, Reinforcement Learning is a promising answer to the need of automating video game testing. In this paper we present a video game environment which lets us define multiple play-styles. We then introduce CARI: a Configurable Agent with Reward as Input. An agent able to simulate a wide continuum range of play-styles. It is not constrained to extreme archetypal behaviors like current methods using reward shaping. In addition it achieves this through a single training loop, instead of the usual one loop per play-style. We compare this novel training approach with the more classic reward shaping approach and conclude that CARI can also outperform the baseline on archetypes generation. This novel agent could be used to investigate behaviors and balancing during the production of a video game with a realistic amount of training time.

We propose an analysis in fair learning that preserves the utility of the data while reducing prediction disparities under the criteria of group sufficiency. We focus on the scenario where the data contains multiple or even many subgroups, each with limited number of samples. As a result, we present a principled method for learning a fair predictor for all subgroups via formulating it as a bilevel objective. Specifically, the subgroup specific predictors are learned in the lower-level through a small amount of data and the fair predictor. In the upper-level, the fair predictor is updated to be close to all subgroup specific predictors. We further prove that such a bilevel objective can effectively control the group sufficiency and generalization error. We evaluate the proposed framework on real-world datasets. Empirical evidence suggests the consistently improved fair predictions, as well as the comparable accuracy to the baselines.

Characterizing the implicit structure of the computation within neural networks is a foundational problem in the area of deep learning interpretability. Can their inner decision process be captured symbolically in some familiar logic? We show that any transformer neural network can be translated into an equivalent fixed-size first-order logic formula which may also use majority quantifiers. The idea is to simulate transformers with highly uniform threshold circuits and leverage known theoretical connections between circuits and logic. Our findings also reveal the surprising fact that the entire transformer computation can be reduced merely to the division of two (large) integers. While our results are most pertinent for transformers, they apply equally to a broader class of neural network architectures, namely those with a fixed-depth uniform computation graph made up of standard neural net components, which includes feedforward and convolutional networks.

With the advancement of deep learning technology, neural networks have demonstrated their excellent ability to provide accurate predictions in many tasks. However, a lack of consideration for neural network calibration will not gain trust from humans, even for high-accuracy models. In this regard, the gap between the confidence of the model's predictions and the actual correctness likelihood must be bridged to derive a well-calibrated model. In this paper, we introduce the Neural Clamping Toolkit, the first open-source framework designed to help developers employ state-of-the-art model-agnostic calibrated models. Furthermore, we provide animations and interactive sections in the demonstration to familiarize researchers with calibration in neural networks. A Colab tutorial on utilizing our toolkit is also introduced.

Behavior constrained policy optimization has been demonstrated to be a successful paradigm for tackling Offline Reinforcement Learning. By exploiting historical transitions, a policy is trained to maximize a learned value function while constrained by the behavior policy to avoid a significant distributional shift. In this paper, we propose our closed-form policy improvement operators. We make a novel observation that the behavior constraint naturally motivates the use of first-order Taylor approximation, leading to a linear approximation of the policy objective. Additionally, as practical datasets are usually collected by heterogeneous policies, we model the behavior policies as a Gaussian Mixture and overcome the induced optimization difficulties by leveraging the LogSumExp's lower bound and Jensen's Inequality, giving rise to a closed-form policy improvement operator. We instantiate offline RL algorithms with our novel policy improvement operators and empirically demonstrate their effectiveness over state-of-the-art algorithms on the standard D4RL benchmark.

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN is fully entailed in the weights of our network, which accepts training and test samples as a set-valued input and yields predictions for the entire test set in a single forward pass. TabPFN is a Prior-Data Fitted Network (PFN) and is trained offline once, to approximate Bayesian inference on synthetic datasets drawn from our prior. This prior incorporates ideas from causal reasoning: It entails a large space of structural causal models with a preference for simple structures. On the 18 datasets in the OpenML-CC18 suite that contain up to 1 000 training data points, up to 100 purely numerical features without missing values, and up to 10 classes, we show that our method clearly outperforms boosted trees and performs on par with complex state-of-the-art AutoML systems with up to 70$\times$ speedup. This increases to a 3200$\times$ speedup when a GPU is available. We also validate these results on an additional 67 small numerical datasets from OpenML. We provide all our code, the trained TabPFN, an interactive browser demo and a Colab notebook at https://github.com/automl/TabPFN.

Normalizing flows are tractable density models that can approximate complicated target distributions, e.g. Boltzmann distributions of physical systems. However, current methods for training flows either suffer from mode-seeking behavior, use samples from the target generated beforehand by expensive MCMC simulations, or use stochastic losses that have high variance. To avoid these problems, we augment flows with annealed importance sampling (AIS) and minimize the mass-covering $\alpha$-divergence with $\alpha=2$, which minimizes importance weight variance. Our method, Flow AIS Bootstrap (FAB), uses AIS to generate samples in regions where the flow is a poor approximation of the target, facilitating the discovery of new modes. We apply FAB to complex multimodal targets and show that we can approximate them very accurately where previous methods fail. To the best of our knowledge, we are the first to learn the Boltzmann distribution of the alanine dipeptide molecule using only the unnormalized target density, without access to samples generated via Molecular Dynamics (MD) simulations: FAB produces better results than training via maximum likelihood on MD samples while using 100 times fewer target evaluations. After reweighting samples with importance weights, we obtain unbiased histograms of dihedral angles that are almost identical to the ground truth.

The choice of activation functions and their motivation is a long-standing issue within the neural network community. Neuronal representations within artificial neural networks are commonly understood as logits, representing the log-odds score of presence of features within the stimulus. We derive logit-space operators equivalent to probabilistic Boolean logic-gates AND, OR, and XNOR for independent probabilities. Such theories are important to formalize more complex dendritic operations in real neurons, and these operations can be used as activation functions within a neural network, introducing probabilistic Boolean-logic as the core operation of the neural network. Since these functions involve taking multiple exponents and logarithms, they are computationally expensive and not well suited to be directly used within neural networks. Consequently, we construct efficient approximations named $\text{AND}_\text{AIL}$ (the AND operator Approximate for Independent Logits), $\text{OR}_\text{AIL}$, and $\text{XNOR}_\text{AIL}$, which utilize only comparison and addition operations, have well-behaved gradients, and can be deployed as activation functions in neural networks. Like MaxOut, $\text{AND}_\text{AIL}$ and $\text{OR}_\text{AIL}$ are generalizations of ReLU to two-dimensions. While our primary aim is to formalize dendritic computations within a logit-space probabilistic-Boolean framework, we deploy these new activation functions, both in isolation and in conjunction to demonstrate their effectiveness on a variety of tasks including image classification, transfer learning, abstract reasoning, and compositional zero-shot learning.

Multi-robot manipulation tasks involve various control entities that can be separated into dynamically independent parts. A typical example of such real-world tasks is dual-arm manipulation. Learning to naively solve such tasks with reinforcement learning is often unfeasible due to the sample complexity and exploration requirements growing with the dimensionality of the action and state spaces. Instead, we would like to handle such environments as multi-agent systems and have several agents control parts of the whole. However, decentralizing the generation of actions requires coordination across agents through a channel limited to information central to the task. This paper proposes an approach to coordinating multi-robot manipulation through learned latent action spaces that are shared across different agents. We validate our method in simulated multi-robot manipulation tasks and demonstrate improvement over previous baselines in terms of sample efficiency and learning performance.

Sampling diverse programs from a code language model and reranking with model likelihood is a popular method for code generation but it is prone to preferring degenerate solutions. Inspired by collaborative programming, we propose Coder-Reviewer reranking. We augment Coder language models from past work, which generate programs given language instructions, with Reviewer models, which evaluate the likelihood of the instruction given the generated programs. We perform an extensive study across six datasets with eight models from three model families. Experimental results show that Coder-Reviewer reranking leads to consistent and significant improvement (up to 17% absolute accuracy gain) over reranking with the Coder model only. When combined with executability filtering, Coder-Reviewer reranking can often outperform the minimum Bayes risk method. Coder-Reviewer reranking is easy to implement by prompting, can generalize to different programming languages, and works well with off-the-shelf hyperparameters.

We develop a Bayesian semi-parametric model for the estimating the impact of dynamic treatment rules on survival among patients diagnosed with pediatric acute myeloid leukemia (AML). The data consist of a subset of patients enrolled in the phase III AAML1031 clinical trial in which patients move through a sequence of four treatment courses. At each course, they undergo treatment that may or may not include anthracyclines (ACT). While ACT is known to be effective at treating AML, it is also cardiotoxic and can lead to early death for some patients. Our task is to estimate the potential survival probability under hypothetical dynamic ACT treatment strategies, but there are several impediments. First, since ACT was not randomized in the trial, its effect on survival is confounded over time. Second, subjects initiate the next course depending on when they recover from the previous course, making timing potentially informative of subsequent treatment and survival. Third, patients may die or drop out before ever completing the full treatment sequence. We develop a generative Bayesian semi-parametric model based on Gamma Process priors to address these complexities. At each treatment course, the model captures subjects' transition to subsequent treatment or death in continuous time under a given rule. A g-computation procedure is used to compute a posterior over potential survival probability that is adjusted for time-varying confounding. Using this approach, we conduct posterior inference for the efficacy of hypothetical treatment rules that dynamically modify ACT based on evolving cardiac function.

We study the use of model-based reinforcement learning methods, in particular, world models for continual reinforcement learning. In continual reinforcement learning, an agent is required to solve one task and then another sequentially while retaining performance and preventing forgetting on past tasks. World models offer a task-agnostic solution: they do not require knowledge of task changes. World models are a straight-forward baseline for continual reinforcement learning for three main reasons. Firstly, forgetting in the world model is prevented by persisting existing experience replay buffers across tasks, experience from previous tasks is replayed for learning the world model. Secondly, they are sample efficient. Thirdly and finally, they offer a task-agnostic exploration strategy through the uncertainty in the trajectories generated by the world model. We show that world models are a simple and effective continual reinforcement learning baseline. We study their effectiveness on Minigrid and Minihack continual reinforcement learning benchmarks and show that it outperforms state of the art task-agnostic continual reinforcement learning methods.

Knowledge of the symmetries of reinforcement learning (RL) systems can be used to create compressed and semantically meaningful representations of a low-level state space. We present a method of automatically detecting RL symmetries directly from raw trajectory data without requiring active control of the system. Our method generates candidate symmetries and trains a recurrent neural network (RNN) to discriminate between the original trajectories and the transformed trajectories for each candidate symmetry. The RNN discriminator's accuracy for each candidate reveals how symmetric the system is under that transformation. This information can be used to create high-level representations that are invariant to all symmetries on a dataset level and to communicate properties of the RL behavior to users. We show in experiments on two simulated RL use cases (a pusher robot and a UAV flying in wind) that our method can determine the symmetries underlying both the environment physics and the trained RL policy.

This is a theoretical paper, as a companion paper of the plenary talk for the same conference ISAIC 2022. In contrast to conscious learning, which develops a single network for a normal life and is the main topic of the plenary talk, it is necessary to address the currently widespread approach, so-called "Deep Learning". Although "Deep Learning" may use different learning modes, including supervised, reinforcement and adversarial modes, almost all "Deep Learning" projects apparently suffer from the same misconduct, called "data deletion" and "test on training data". Consequently, Deep Learning almost always was not tested at all. Why? The so-called "test set" was used in the Post-Selection step of the training stage. This paper establishes a theorem that a simple method called Pure-Guess Nearest Neighbor (PGNN) reaches any required errors on validation set and test set, including zero-error requirements, through the "Deep Learning" misconduct, as long as the test set is in the possession of the author and both the amount of storage space and the time of training are finite but unbounded. However, Deep Learning methods, like the PGNN method, apparently are not generalizable since they have never been tested at all by a valid test set.

Sensors in cyber-physical systems often capture interconnected processes and thus emit correlated time series (CTS), the forecasting of which enables important applications. The key to successful CTS forecasting is to uncover the temporal dynamics of time series and the spatial correlations among time series. Deep learning-based solutions exhibit impressive performance at discerning these aspects. In particular, automated CTS forecasting, where the design of an optimal deep learning architecture is automated, enables forecasting accuracy that surpasses what has been achieved by manual approaches. However, automated CTS solutions remain in their infancy and are only able to find optimal architectures for predefined hyperparameters and scale poorly to large-scale CTS. To overcome these limitations, we propose SEARCH, a joint, scalable framework, to automatically devise effective CTS forecasting models. Specifically, we encode each candidate architecture and accompanying hyperparameters into a joint graph representation. We introduce an efficient Architecture-Hyperparameter Comparator (AHC) to rank all architecture-hyperparameter pairs, and we then further evaluate the top-ranked pairs to select a final result. Extensive experiments on six benchmark datasets demonstrate that SEARCH not only eliminates manual efforts but also is capable of better performance than manually designed and existing automatically designed CTS models. In addition, it shows excellent scalability to large CTS.

Neural algorithmic reasoning studies the problem of learning algorithms with neural networks, especially with graph architectures. A recent proposal, XLVIN, reaps the benefits of using a graph neural network that simulates the value iteration algorithm in deep reinforcement learning agents. It allows model-free planning without access to privileged information about the environment, which is usually unavailable. However, XLVIN only supports discrete action spaces, and is hence nontrivially applicable to most tasks of real-world interest. We expand XLVIN to continuous action spaces by discretization, and evaluate several selective expansion policies to deal with the large planning graphs. Our proposal, CNAP, demonstrates how neural algorithmic reasoning can make a measurable impact in higher-dimensional continuous control settings, such as MuJoCo, bringing gains in low-data settings and outperforming model-free baselines.

Devising procedures for auditing generative model privacy-utility tradeoff is an important yet unresolved problem in practice. Existing works concentrates on investigating the privacy constraint side effect in terms of utility degradation of the train on synthetic, test on real paradigm of synthetic data training. We push such understanding on privacy-utility tradeoff to next level by observing the privacy deregulation side effect on synthetic training data utility. Surprisingly, we discover the Utility Recovery Incapability of DP-CTGAN and PATE-CTGAN under privacy deregulation, raising concerns on their practical applications. The main message is Privacy Deregulation does NOT always imply Utility Recovery.

We demonstrate transfer learning-assisted neural network models for optical matrix multipliers with scarce measurement data. Our approach uses <10\% of experimental data needed for best performance and outperforms analytical models for a Mach-Zehnder interferometer mesh.

Non-equilibrium chemistry is a key process in the study of the InterStellar Medium (ISM), in particular the formation of molecular clouds and thus stars. However, computationally it is among the most difficult tasks to include in astrophysical simulations, because of the typically high (>40) number of reactions, the short evolutionary timescales (about $10^4$ times less than the ISM dynamical time) and the characteristic non-linearity and stiffness of the associated Ordinary Differential Equations system (ODEs). In this proof of concept work, we show that Physics Informed Neural Networks (PINN) are a viable alternative to traditional ODE time integrators for stiff thermo-chemical systems, i.e. up to molecular hydrogen formation (9 species and 46 reactions). Testing different chemical networks in a wide range of densities ($-2< \log n/{\rm cm}^{-3}< 3$) and temperatures ($1 < \log T/{\rm K}< 5$), we find that a basic architecture can give a comfortable convergence only for simplified chemical systems: to properly capture the sudden chemical and thermal variations a Deep Galerkin Method is needed. Once trained ($\sim 10^3$ GPUhr), the PINN well reproduces the strong non-linear nature of the solutions (errors $\lesssim 10\%$) and can give speed-ups up to a factor of $\sim 200$ with respect to traditional ODE solvers. Further, the latter have completion times that vary by about $\sim 30\%$ for different initial $n$ and $T$, while the PINN method gives negligible variations. Both the speed-up and the potential improvement in load balancing imply that PINN-powered simulations are a very palatable way to solve complex chemical calculation in astrophysical and cosmological problems.

We aim for image-based novelty detection. Despite considerable progress, existing models either fail or face a dramatic drop under the so-called "near-distribution" setting, where the differences between normal and anomalous samples are subtle. We first demonstrate existing methods experience up to 20% decrease in performance in the near-distribution setting. Next, we propose to exploit a score-based generative model to produce synthetic near-distribution anomalous data. Our model is then fine-tuned to distinguish such data from the normal samples. We provide a quantitative as well as qualitative evaluation of this strategy, and compare the results with a variety of GAN-based models. Effectiveness of our method for both the near-distribution and standard novelty detection is assessed through extensive experiments on datasets in diverse applications such as medical images, object classification, and quality control. This reveals that our method considerably improves over existing models, and consistently decreases the gap between the near-distribution and standard novelty detection performance. The code repository is available at https://github.com/rohban-lab/FITYMI.

Deep neural networks achieve high prediction accuracy when the train and test distributions coincide. In practice though, various types of corruptions occur which deviate from this setup and cause severe performance degradations. Few methods have been proposed to address generalization in the presence of unforeseen domain shifts. In particular, digital noise corruptions arise commonly in practice during the image acquisition stage and present a significant challenge for current robustness approaches. In this paper, we propose a diverse Gaussian noise consistency regularization method for improving robustness of image classifiers under a variety of noise corruptions while still maintaining high clean accuracy. We derive bounds to motivate and understand the behavior of our Gaussian noise consistency regularization using a local loss landscape analysis. We show that this simple approach improves robustness against various unforeseen noise corruptions by 4.2-18.4% over adversarial training and other strong diverse data augmentation baselines across several benchmarks. Furthermore, when combined with state-of-the-art diverse data augmentation techniques, experiments against state-of-the-art show our method further improves robustness accuracy by 3.7% and uncertainty calibration by 5.5% for all common corruptions on several image classification benchmarks.

Identification of Alzheimer's Disease (AD)-related transcriptomic signatures from blood is important for early diagnosis of the disease. Deep learning techniques are potent classifiers for AD diagnosis, but most have been unable to identify biomarkers because of their lack of interpretability. To address these challenges, we propose a pathway information-based neural network (PINNet) to predict AD patients and analyze blood and brain transcriptomic signatures using an interpretable deep learning model. PINNet is a deep neural network (DNN) model with pathway prior knowledge from either the Gene Ontology or Kyoto Encyclopedia of Genes and Genomes databases. Then, a backpropagation-based model interpretation method was applied to reveal essential pathways and genes for predicting AD. We compared the performance of PINNet with a DNN model without a pathway. Performances of PINNet outperformed or were similar to those of DNN without a pathway using blood and brain gene expressions, respectively. Moreover, PINNet considers more AD-related genes as essential features than DNN without a pathway in the learning process. Pathway analysis of protein-protein interaction modules of highly contributed genes showed that AD-related genes in blood were enriched with cell migration, PI3K-Akt, MAPK signaling, and apoptosis in blood. The pathways enriched in the brain module included cell migration, PI3K-Akt, MAPK signaling, apoptosis, protein ubiquitination, and t-cell activation. Collectively, with prior knowledge about pathways, PINNet reveals essential pathways related to AD.  ( 2 min )

Reliability Assessment Commitment (RAC) Optimization is increasingly important in grid operations due to larger shares of renewable generations in the generation mix and increased prediction errors. Independent System Operators (ISOs) also aim at using finer time granularities, longer time horizons, and possibly stochastic formulations for additional economic and reliability benefits. The goal of this paper is to address the computational challenges arising in extending the scope of RAC formulations. It presents RACLEARN that (1) uses Graph Neural Networks (GNN) to predict generator commitments and active line constraints, (2) associates a confidence value to each commitment prediction, (3) selects a subset of the high-confidence predictions, which are (4) repaired for feasibility, and (5) seeds a state-of-the-art optimization algorithm with the feasible predictions and the active constraints. Experimental results on exact RAC formulations used by the Midcontinent Independent System Operator (MISO) and an actual transmission network (8965 transmission lines, 6708 buses, 1890 generators, and 6262 load units) show that the RACLEARN framework can speed up RAC optimization by factors ranging from 2 to 4 with negligible loss in solution quality.  ( 2 min )

Data are the core of deep learning (DL), and the quality of data significantly affects the performance of DL models. However, high-quality and well-annotated databases are hard or even impossible to acquire for use in many applications, such as structural risk estimation and medical diagnosis, which is an essential barrier that blocks the applications of DL in real life. Physics-guided deep learning (PGDL) is a novel type of DL that can integrate physics laws to train neural networks. It can be used for any systems that are controlled or governed by physics laws, such as mechanics, finance and medical applications. It has been shown that, with the additional information provided by physics laws, PGDL achieves great accuracy and generalisation when facing data scarcity. In this review, the details of PGDL are elucidated, and a structured overview of PGDL with respect to data scarcity in various applications is presented, including physics, engineering and medical applications. Moreover, the limitations and opportunities for current PGDL in terms of data scarcity are identified, and the future outlook for PGDL is discussed in depth.  ( 2 min )

The diverse metabolic pathways are fundamental to all living organisms, as they harvest energy, synthesize biomass components, produce molecules to interact with the microenvironment, and neutralize toxins. While discovery of new metabolites and pathways continues, the prediction of pathways for new metabolites can be challenging. It can take vast amounts of time to elucidate pathways for new metabolites; thus, according to HMDB only 60% of metabolites get assigned to pathways. Here, we present an approach to identify pathways based on metabolite structure. We extracted 201 features from SMILES annotations, and identified new metabolites from PubMed abstracts and HMDB. After applying clustering algorithms to both groups of features, we quantified correlations between metabolites, and found the clusters accurately linked 92% of known metabolites to their respective pathways. Thus, this approach could be valuable for predicting metabolic pathways for new metabolites.  ( 2 min )

In recent years, the field of intelligent transportation systems (ITS) has achieved remarkable success, which is mainly due to the large amount of available annotation data. However, obtaining these annotated data has to afford expensive costs in reality. Therefore, a more realistic strategy is to leverage semi-supervised learning (SSL) with a small amount of labeled data and a large amount of unlabeled data. Typically, semantic consistency regularization and the two-stage learning methods of decoupling feature extraction and classification have been proven effective. Nevertheless, representation learning only limited to semantic consistency regularization may not guarantee the separation or discriminability of representations of samples with different semantics; due to the inherent limitations of the two-stage learning methods, the extracted features may not match the specific downstream tasks. In order to deal with the above drawbacks, this paper proposes an end-to-end deep semi-supervised learning double contrast of semantic and feature, which extracts effective tasks specific discriminative features by contrasting the semantics/features of positive and negative augmented samples pairs. Moreover, we leverage information theory to explain the rationality of double contrast of semantics and features and slack mutual information to contrastive loss in a simpler way. Finally, the effectiveness of our method is verified in benchmark datasets.  ( 2 min )

PyTorch Adapt is a library for domain adaptation, a type of machine learning algorithm that re-purposes existing models to work in new domains. It is a fully-featured toolkit, allowing users to create a complete train/test pipeline in a few lines of code. It is also modular, so users can import just the parts they need, and not worry about being locked into a framework. One defining feature of this library is its customizability. In particular, complex training algorithms can be easily modified and combined, thanks to a system of composable, lazily-evaluated hooks. In this technical report, we explain in detail these features and the overall design of the library. Code is available at https://www.github.com/KevinMusgrave/pytorch-adapt  ( 2 min )

Temporal exponential random graph models (TERGM) are powerful statistical models that can be used to infer the temporal pattern of edge formation and elimination in complex networks (e.g., social networks). TERGMs can also be used in a generative capacity to predict longitudinal time series data in these evolving graphs. However, parameter estimation within this framework fails to capture many real-world properties of social networks, including: triadic relationships, small world characteristics, and social learning theories which could be used to constrain the probabilistic estimation of dyadic covariates. Here, we propose triadic temporal exponential random graph models (TTERGM) to fill this void, which includes these hierarchical network relationships within the graph model. We represent social network learning theory as an additional probability distribution that optimizes Markov chains in the graph vector space. The new parameters are then approximated via Monte Carlo maximum likelihood estimation. We show that our TTERGM model achieves improved fidelity and more accurate predictions compared to several benchmark methods on GitHub network data.

We propose a trust-region stochastic sequential quadratic programming algorithm (TR-StoSQP) to solve nonlinear optimization problems with stochastic objectives and deterministic equality constraints. We consider a fully stochastic setting, where in each iteration a single sample is generated to estimate the objective gradient. The algorithm adaptively selects the trust-region radius and, compared to the existing line-search StoSQP schemes, allows us to employ indefinite Hessian matrices (i.e., Hessians without modification) in SQP subproblems. As a trust-region method for constrained optimization, our algorithm needs to address an infeasibility issue -- the linearized equality constraints and trust-region constraints might lead to infeasible SQP subproblems. In this regard, we propose an \textit{adaptive relaxation technique} to compute the trial step that consists of a normal step and a tangential step. To control the lengths of the two steps, we adaptively decompose the trust-region radius into two segments based on the proportions of the feasibility and optimality residuals to the full KKT residual. The normal step has a closed form, while the tangential step is solved from a trust-region subproblem, to which a solution ensuring the Cauchy reduction is sufficient for our study. We establish the global almost sure convergence guarantee for TR-StoSQP, and illustrate its empirical performance on both a subset of problems in the CUTEst test set and constrained logistic regression problems using data from the LIBSVM collection.

This work demonstrates the ability to produce readily interpretable statistical metrics for model fit, fixed effects covariance coefficients, and prediction confidence. Importantly, this work compares 4 suitable and commonly applied epistemic UQ approaches, BNN, SWAG, MC dropout, and ensemble approaches in their ability to calculate these statistical metrics for the ARMED MEDL models. In our experiment for AD prognosis, not only do the UQ methods provide these benefits, but several UQ methods maintain the high performance of the original ARMED method, some even provide a modest (but not statistically significant) performance improvement. The ensemble models, especially the ensemble method with a 90% subsampling, performed well across all metrics we tested with (1) high performance that was comparable to the non-UQ ARMED model, (2) properly deweights the confounds probes and assigns them statistically insignificant p-values, (3) attains relatively high calibration of the output prediction confidence. Based on the results, the ensemble approaches, especially with a subsampling of 90%, provided the best all-round performance for prediction and uncertainty estimation, and achieved our goals to provide statistical significance for model fit, statistical significance covariate coefficients, and confidence in prediction, while maintaining the baseline performance of MEDL using ARMED

We estimate the general influence functions for spatio-temporal Hawkes processes using a tensor recovery approach by formulating the location dependent influence function that captures the influence of historical events as a tensor kernel. We assume a low-rank structure for the tensor kernel and cast the estimation problem as a convex optimization problem using the Fourier transformed nuclear norm (TNN). We provide theoretical performance guarantees for our approach and present an algorithm to solve the optimization problem. Moreover, we demonstrate the efficiency of our estimation with numerical simulations.

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN is fully entailed in the weights of our network, which accepts training and test samples as a set-valued input and yields predictions for the entire test set in a single forward pass. TabPFN is a Prior-Data Fitted Network (PFN) and is trained offline once, to approximate Bayesian inference on synthetic datasets drawn from our prior. This prior incorporates ideas from causal reasoning: It entails a large space of structural causal models with a preference for simple structures. On the 18 datasets in the OpenML-CC18 suite that contain up to 1 000 training data points, up to 100 purely numerical features without missing values, and up to 10 classes, we show that our method clearly outperforms boosted trees and performs on par with complex state-of-the-art AutoML systems with up to 70$\times$ speedup. This increases to a 3200$\times$ speedup when a GPU is available. We also validate these results on an additional 67 small numerical datasets from OpenML. We provide all our code, the trained TabPFN, an interactive browser demo and a Colab notebook at https://github.com/automl/TabPFN.

In this work we study the asymptotic consistency of the weak-form sparse identification of nonlinear dynamics algorithm (WSINDy) in the identification of differential equations from noisy samples of solutions. We prove that the WSINDy estimator is unconditionally asymptotically consistent for a wide class of models which includes the Navier-Stokes equations and the Kuramoto-Sivashinsky equation. We thus provide a mathematically rigorous explanation for the observed robustness to noise of weak-form equation learning. Conversely, we also show that in general the WSINDy estimator is only conditionally asymptotically consistent, yielding discovery of spurious terms with probability one if the noise level is above some critical threshold and the nonlinearities exhibit sufficiently fast growth. We derive explicit bounds on the critical noise threshold in the case of Gaussian white noise and provide an explicit characterization of these spurious terms in the case of trigonometric and/or polynomial model nonlinearities. However, a silver lining to this negative result is that if the data is suitably denoised (a simple moving average filter is sufficient), then we recover unconditional asymptotic consistency on the class of models with locally-Lipschitz nonlinearities. Altogether, our results reveal several important aspects of weak-form equation learning which may be used to improve future algorithms. We demonstrate our results numerically using the Lorenz system, the cubic oscillator, a viscous Burgers growth model, and a Kuramoto-Sivashinsky-type higher-order PDE.

Normalizing flows are tractable density models that can approximate complicated target distributions, e.g. Boltzmann distributions of physical systems. However, current methods for training flows either suffer from mode-seeking behavior, use samples from the target generated beforehand by expensive MCMC simulations, or use stochastic losses that have high variance. To avoid these problems, we augment flows with annealed importance sampling (AIS) and minimize the mass-covering $\alpha$-divergence with $\alpha=2$, which minimizes importance weight variance. Our method, Flow AIS Bootstrap (FAB), uses AIS to generate samples in regions where the flow is a poor approximation of the target, facilitating the discovery of new modes. We apply FAB to complex multimodal targets and show that we can approximate them very accurately where previous methods fail. To the best of our knowledge, we are the first to learn the Boltzmann distribution of the alanine dipeptide molecule using only the unnormalized target density, without access to samples generated via Molecular Dynamics (MD) simulations: FAB produces better results than training via maximum likelihood on MD samples while using 100 times fewer target evaluations. After reweighting samples with importance weights, we obtain unbiased histograms of dihedral angles that are almost identical to the ground truth.

Due mostly to its application to cognitive radio networks, multiplayer bandits gained a lot of interest in the last decade. A considerable progress has been made on its theoretical aspect. However, the current algorithms are far from applicable and many obstacles remain between these theoretical results and a possible implementation of multiplayer bandits algorithms in real cognitive radio networks. This survey contextualizes and organizes the rich multiplayer bandits literature. In light of the existing works, some clear directions for future research appear. We believe that a further study of these different directions might lead to theoretical algorithms adapted to real-world situations.

Two-sample tests are important in statistics and machine learning, both as tools for scientific discovery as well as to detect distribution shifts. This led to the development of many sophisticated test procedures going beyond the standard supervised learning frameworks, whose usage can require specialized knowledge about two-sample testing. We use a simple test that takes the mean discrepancy of a witness function as the test statistic and prove that minimizing a squared loss leads to a witness with optimal testing power. This allows us to leverage recent advancements in AutoML. Without any user input about the problems at hand, and using the same method for all our experiments, our AutoML two-sample test achieves competitive performance on a diverse distribution shift benchmark as well as on challenging two-sample testing problems. We provide an implementation of the AutoML two-sample test in the Python package autotst.

Deep learning has had tremendous success at learning low-dimensional representations of high-dimensional data. This success would be impossible if there was no hidden low-dimensional structure in data of interest; this existence is posited by the manifold hypothesis, which states that the data lies on an unknown manifold of low intrinsic dimension. In this paper, we argue that this hypothesis does not properly capture the low-dimensional structure typically present in image data. Assuming that data lies on a single manifold implies intrinsic dimension is identical across the entire data space, and does not allow for subregions of this space to have a different number of factors of variation. To address this deficiency, we put forth the union of manifolds hypothesis, which states that data lies on a disjoint union of manifolds of varying intrinsic dimensions. We empirically verify this hypothesis on commonly-used image datasets, finding that indeed, observed data lies on a disconnected set and that intrinsic dimension is not constant. We also provide insights into the implications the union of manifolds hypothesis has for deep learning, both supervised and unsupervised, showing that designing models with an inductive bias for this structure improves performance across classification and generative modelling tasks.

This paper studies the problem of stochastic continuum-armed bandit with constraints (SCBwC), where we optimize a black-box reward function $f(x)$ subject to a black-box constraint function $g(x)\leq 0$ over a continuous space $\mathcal X$. We model reward and constraint functions via Gaussian processes (GPs) and propose a Rectified Pessimistic-Optimistic Learning framework (RPOL), a penalty-based method incorporating optimistic and pessimistic GP bandit learning for reward and constraint functions, respectively. We consider the metric of cumulative constraint violation $\sum_{t=1}^T(g(x_t))^{+},$ which is strictly stronger than the traditional long-term constraint violation $\sum_{t=1}^Tg(x_t).$ The rectified design for the penalty update and the pessimistic learning for the constraint function in RPOL guarantee the cumulative constraint violation is minimal. RPOL can achieve sublinear regret and cumulative constraint violation for SCBwC and its variants (e.g., under delayed feedback and non-stationary environment). These theoretical results match their unconstrained counterparts. Our experiments justify RPOL outperforms several existing baseline algorithms.

The problem of tensor completion has applications in healthcare, computer vision, and other domains. However, past approaches to tensor completion have faced a tension in that they either have polynomial-time computation but require exponentially more samples than the information-theoretic rate, or they use fewer samples but require solving NP-hard problems for which there are no known practical algorithms. A recent approach, based on integer programming, resolves this tension for nonnegative tensor completion. It achieves the information-theoretic sample complexity rate and deploys the Blended Conditional Gradients algorithm, which requires a linear (in numerical tolerance) number of oracle steps to converge to the global optimum. The tradeoff in this approach is that, in the worst case, the oracle step requires solving an integer linear program. Despite this theoretical limitation, numerical experiments show that this algorithm can, on certain instances, scale up to 100 million entries while running on a personal computer. The goal of this paper is to further enhance this algorithm, with the intention to expand both the breadth and scale of instances that can be solved. We explore several variants that can maintain the same theoretical guarantees as the algorithm, but offer potentially faster computation. We consider different data structures, acceleration of gradient descent steps, and the use of the Blended Pairwise Conditional Gradients algorithm. We describe the original approach and these variants, and conduct numerical experiments in order to explore various tradeoffs in these algorithmic design choices.

Machine learning models can be improved by adapting them to respect existing background knowledge. In this paper we consider multitask Gaussian processes, with background knowledge in the form of constraints that require a specific sum of the outputs to be constant. This is achieved by conditioning the prior distribution on the constraint fulfillment. The approach allows for both linear and nonlinear constraints. We demonstrate that the constraints are fulfilled with high precision and that the construction can improve the overall prediction accuracy as compared to the standard Gaussian process.

We consider the community detection problem in a sparse $q$-uniform hypergraph $G$, assuming that $G$ is generated according to the Hypergraph Stochastic Block Model (HSBM). We prove that a spectral method based on the non-backtracking operator for hypergraphs works with high probability down to the generalized Kesten-Stigum detection threshold conjectured by Angelini et al. (2015). We characterize the spectrum of the non-backtracking operator for the sparse HSBM and provide an efficient dimension reduction procedure using the Ihara-Bass formula for hypergraphs. As a result, community detection for the sparse HSBM on $n$ vertices can be reduced to an eigenvector problem of a $2n\times 2n$ non-normal matrix constructed from the adjacency matrix and the degree matrix of the hypergraph. To the best of our knowledge, this is the first provable and efficient spectral algorithm that achieves the conjectured threshold for HSBMs with $r$ blocks generated according to a general symmetric probability tensor.

The use of machine learning models in consequential decision making often exacerbates societal inequity, in particular yielding disparate impact on members of marginalized groups defined by race and gender. The area under the ROC curve (AUC) is widely used to evaluate the performance of a scoring function in machine learning, but is studied in algorithmic fairness less than other performance metrics. Due to the pairwise nature of the AUC, defining an AUC-based group fairness metric is pairwise-dependent and may involve both \emph{intra-group} and \emph{inter-group} AUCs. Importantly, considering only one category of AUCs is not sufficient to mitigate unfairness in AUC optimization. In this paper, we propose a minimax learning and bias mitigation framework that incorporates both intra-group and inter-group AUCs while maintaining utility. Based on this Rawlsian framework, we design an efficient stochastic optimization algorithm and prove its convergence to the minimum group-level AUC. We conduct numerical experiments on both synthetic and real-world datasets to validate the effectiveness of the minimax framework and the proposed optimization algorithm.

We study a double robust Bayesian inference procedure on the average treatment effect (ATE) under unconfoundedness. Our Bayesian approach involves a correction term for prior distributions adjusted by the propensity score. We prove asymptotic equivalence of our Bayesian estimator and efficient frequentist estimators by establishing a new semiparametric Bernstein-von Mises theorem under double robustness; i.e., the lack of smoothness of conditional mean functions can be compensated by high regularity of the propensity score and vice versa. Consequently, the resulting Bayesian point estimator internalizes the bias correction as the frequentist-type doubly robust estimator, and the Bayesian credible sets form confidence intervals with asymptotically exact coverage probability. In simulations, we find that this corrected Bayesian procedure leads to significant bias reduction of point estimation and accurate coverage of confidence intervals, especially when the dimensionality of covariates is large relative to the sample size and the underlying functions become complex. We illustrate our method in an application to the National Supported Work Demonstration.

Using tools from topology and functional analysis, we provide a framework where artificial neural networks, and their architectures, can be formally described. We define the notion of machine in a general topological context and show how simple machines can be combined into more complex ones. We explore finite- and infinite-depth machines, which generalize neural networks and neural ordinary differential equations. Borrowing ideas from functional analysis and kernel methods, we build complete, normed, infinite-dimensional spaces of machines, and we discuss how to find optimal architectures and parameters -- within those spaces -- to solve a given computational problem. In our numerical experiments, these kernel-inspired networks can outperform classical neural networks when the training dataset is small.

We propose an analysis in fair learning that preserves the utility of the data while reducing prediction disparities under the criteria of group sufficiency. We focus on the scenario where the data contains multiple or even many subgroups, each with limited number of samples. As a result, we present a principled method for learning a fair predictor for all subgroups via formulating it as a bilevel objective. Specifically, the subgroup specific predictors are learned in the lower-level through a small amount of data and the fair predictor. In the upper-level, the fair predictor is updated to be close to all subgroup specific predictors. We further prove that such a bilevel objective can effectively control the group sufficiency and generalization error. We evaluate the proposed framework on real-world datasets. Empirical evidence suggests the consistently improved fair predictions, as well as the comparable accuracy to the baselines.

Comparison-based learning addresses the problem of learning when, instead of explicit features or pairwise similarities, one only has access to comparisons of the form: \emph{Object $A$ is more similar to $B$ than to $C$.} Recently, it has been shown that, in Hierarchical Clustering, single and complete linkage can be directly implemented using only such comparisons while several algorithms have been proposed to emulate the behaviour of average linkage. Hence, finding hierarchies (or dendrograms) using only comparisons is a well understood problem. However, evaluating their meaningfulness when no ground-truth nor explicit similarities are available remains an open question. In this paper, we bridge this gap by proposing a new revenue function that allows one to measure the goodness of dendrograms using only comparisons. We show that this function is closely related to Dasgupta's cost for hierarchical clustering that uses pairwise similarities. On the theoretical side, we use the proposed revenue function to resolve the open problem of whether one can approximately recover a latent hierarchy using few triplet comparisons. On the practical side, we present principled algorithms for comparison-based hierarchical clustering based on the maximisation of the revenue and we empirically compare them with existing methods.

We study the fundamental task of outlier-robust mean estimation for heavy-tailed distributions in the presence of sparsity. Specifically, given a small number of corrupted samples from a high-dimensional heavy-tailed distribution whose mean $\mu$ is guaranteed to be sparse, the goal is to efficiently compute a hypothesis that accurately approximates $\mu$ with high probability. Prior work had obtained efficient algorithms for robust sparse mean estimation of light-tailed distributions. In this work, we give the first sample-efficient and polynomial-time robust sparse mean estimator for heavy-tailed distributions under mild moment assumptions. Our algorithm achieves the optimal asymptotic error using a number of samples scaling logarithmically with the ambient dimension. Importantly, the sample complexity of our method is optimal as a function of the failure probability $\tau$, having an additive $\log(1/\tau)$ dependence. Our algorithm leverages the stability-based approach from the algorithmic robust statistics literature, with crucial (and necessary) adaptations required in our setting. Our analysis may be of independent interest, involving the delicate design of a (non-spectral) decomposition for positive semi-definite matrices satisfying certain sparsity properties.

Graph Neural Networks (GNNs) had been demonstrated to be inherently susceptible to the problems of over-smoothing and over-squashing. These issues prohibit the ability of GNNs to model complex graph interactions by limiting their effectiveness at taking into account distant information. Our study reveals the key connection between the local graph geometry and the occurrence of both of these issues, thereby providing a unified framework for studying them at a local scale using the Ollivier's Ricci curvature. Based on our theory, a number of principled methods are proposed to alleviate the over-smoothing and over-squashing issues.  ( 2 min )

PAC-Bayes has recently re-emerged as an effective theory with which one can derive principled learning algorithms with tight performance guarantees. However, applications of PAC-Bayes to bandit problems are relatively rare, which is a great misfortune. Many decision-making problems in healthcare, finance and natural sciences can be modelled as bandit problems. In many of these applications, principled algorithms with strong performance guarantees would be very much appreciated. This survey provides an overview of PAC-Bayes performance bounds for bandit problems and an experimental comparison of these bounds. Our experimental comparison has revealed that available PAC-Bayes upper bounds on the cumulative regret are loose, whereas available PAC-Bayes lower bounds on the expected reward can be surprisingly tight. We found that an offline contextual bandit algorithm that learns a policy by optimising a PAC-Bayes bound was able to learn randomised neural network polices with competitive expected reward and non-vacuous performance guarantees.  ( 2 min )

Node clustering is a powerful tool in the analysis of networks. We introduce a graph neural network framework, named DIGRAC, to obtain node embeddings for directed networks in a self-supervised manner, including a novel probabilistic imbalance loss, which can be used for network clustering. Here, we propose \textit{directed flow imbalance} measures, which are tightly related to directionality, to reveal clusters in the network even when there is no density difference between clusters. In contrast to standard approaches in the literature, in this paper, directionality is not treated as a nuisance, but rather contains the main signal. DIGRAC optimizes directed flow imbalance for clustering without requiring label supervision, unlike existing graph neural network methods, and can naturally incorporate node features, unlike existing spectral methods. Extensive experimental results on synthetic data, in the form of directed stochastic block models, and real-world data at different scales, demonstrate that our method, based on flow imbalance, attains state-of-the-art results on directed graph clustering when compared against 10 state-of-the-art methods from the literature, for a wide range of noise and sparsity levels, graph structures, and topologies, and even outperforms supervised methods.  ( 2 min )

We introduce a sketch-and-solve approach to speed up the Peng-Wei semidefinite relaxation of k-means clustering. When the data is appropriately separated we identify the k-means optimal clustering. Otherwise, our approach provides a high-confidence lower bound on the optimal k-means value. This lower bound is data-driven; it does not make any assumption on the data nor how it is generated. We provide code and an extensive set of numerical experiments where we use this approach to certify approximate optimality of clustering solutions obtained by k-means++.  ( 2 min )

While it has long been empirically observed that adversarial robustness may be at odds with standard accuracy and may have further disparate impacts on different classes, it remains an open question to what extent such observations hold and how the class imbalance plays a role within. In this paper, we attempt to understand this question of accuracy disparity by taking a closer look at linear classifiers under a Gaussian mixture model. We decompose the impact of adversarial robustness into two parts: an inherent effect that will degrade the standard accuracy on all classes, and the other caused by the class imbalance ratio, which will increase the accuracy disparity compared to standard training. Furthermore, we also extend our model to the general family of stable distributions. We demonstrate that while the constraint of adversarial robustness consistently degrades the standard accuracy in the balanced class setting, the class imbalance ratio plays a fundamentally different role in accuracy disparity compared to the Gaussian case, due to the heavy tail of the stable distribution. We additionally perform experiments on both synthetic and real-world datasets. The empirical results not only corroborate our theoretical findings, but also suggest that the implications may extend to nonlinear models over real-world datasets.  ( 2 min )

We consider autocovariance operators of a stationary stochastic process on a Polish space that is embedded into a reproducing kernel Hilbert space. We investigate how empirical estimates of these operators converge along realizations of the process under various conditions. In particular, we examine ergodic and strongly mixing processes and obtain several asymptotic results as well as finite sample error bounds. We provide applications of our theory in terms of consistency results for kernel PCA with dependent data and the conditional mean embedding of transition probabilities. Finally, we use our approach to examine the nonparametric estimation of Markov transition operators and highlight how our theory can give a consistency analysis for a large family of spectral analysis methods including kernel-based dynamic mode decomposition.  ( 2 min )

Gradient boosting is a prediction method that iteratively combines weak learners to produce a complex and accurate model. From an optimization point of view, the learning procedure of gradient boosting mimics a gradient descent on a functional variable. This paper proposes to build upon the proximal point algorithm, when the empirical risk to minimize is not differentiable, in order to introduce a novel boosting approach, called proximal boosting. It comes with a companion algorithm inspired by [1] and called residual proximal boosting, which is aimed at better controlling the approximation error. Theoretical convergence is proved for these two procedures under different hypotheses on the empirical risk and advantages of leveraging proximal methods for boosting are illustrated by numerical experiments on simulated and real-world data. In particular, we exhibit a favorable comparison over gradient boosting regarding convergence rate and prediction accuracy.  ( 2 min )

Causal disentanglement seeks a representation of data involving latent variables that relate to one another via a causal model. A representation is identifiable if both the latent model and the transformation from latent to observed variables are unique. In this paper, we study observed variables that are a linear transformation of a linear latent causal model. Data from interventions are necessary for identifiability: if one latent variable is missing an intervention, we show that there exist distinct models that cannot be distinguished. Conversely, we show that a single intervention on each latent variable is sufficient for identifiability. Our proof uses a generalization of the RQ decomposition of a matrix that replaces the usual orthogonal and upper triangular conditions with analogues depending on a partial order on the rows of the matrix, with partial order determined by a latent causal model. We corroborate our theoretical results with a method for causal disentanglement that accurately recovers a latent causal model.  ( 2 min )

We develop a Bayesian semi-parametric model for the estimating the impact of dynamic treatment rules on survival among patients diagnosed with pediatric acute myeloid leukemia (AML). The data consist of a subset of patients enrolled in the phase III AAML1031 clinical trial in which patients move through a sequence of four treatment courses. At each course, they undergo treatment that may or may not include anthracyclines (ACT). While ACT is known to be effective at treating AML, it is also cardiotoxic and can lead to early death for some patients. Our task is to estimate the potential survival probability under hypothetical dynamic ACT treatment strategies, but there are several impediments. First, since ACT was not randomized in the trial, its effect on survival is confounded over time. Second, subjects initiate the next course depending on when they recover from the previous course, making timing potentially informative of subsequent treatment and survival. Third, patients may die or drop out before ever completing the full treatment sequence. We develop a generative Bayesian semi-parametric model based on Gamma Process priors to address these complexities. At each treatment course, the model captures subjects' transition to subsequent treatment or death in continuous time under a given rule. A g-computation procedure is used to compute a posterior over potential survival probability that is adjusted for time-varying confounding. Using this approach, we conduct posterior inference for the efficacy of hypothetical treatment rules that dynamically modify ACT based on evolving cardiac function.  ( 2 min )

Bayesian adaptive experimental design is a form of active learning, which chooses samples to maximize the information they give about uncertain parameters. Prior work has shown that other forms of active learning can suffer from active learning bias, where unrepresentative sampling leads to inconsistent parameter estimates. We show that active learning bias can also afflict Bayesian adaptive experimental design, depending on model misspecification. We analyze the case of estimating a linear model, and show that worse misspecification implies more severe active learning bias. At the same time, model classes incorporating more "noise" - i.e., specifying higher inherent variance in observations - suffer less from active learning bias. Finally, we demonstrate empirically that insights from the linear model can predict the presence and degree of active learning bias in nonlinear contexts, namely in a (simulated) preference learning experiment.  ( 2 min )

We propose a new method for estimating the minimizer $\boldsymbol{x}^*$ and the minimum value $f^*$ of a smooth and strongly convex regression function $f$ from the observations contaminated by random noise. Our estimator $\boldsymbol{z}_n$ of the minimizer $\boldsymbol{x}^*$ is based on a version of the projected gradient descent with the gradient estimated by a regularized local polynomial algorithm. Next, we propose a two-stage procedure for estimation of the minimum value $f^*$ of regression function $f$. At the first stage, we construct an accurate enough estimator of $\boldsymbol{x}^*$, which can be, for example, $\boldsymbol{z}_n$. At the second stage, we estimate the function value at the point obtained in the first stage using a rate optimal nonparametric procedure. We derive non-asymptotic upper bounds for the quadratic risk and optimization error of $\boldsymbol{z}_n$, and for the risk of estimating $f^*$. We establish minimax lower bounds showing that, under certain choice of parameters, the proposed algorithms achieve the minimax optimal rates of convergence on the class of smooth and strongly convex functions.  ( 2 min )

Likelihood-based, or explicit, deep generative models use neural networks to construct flexible high-dimensional densities. This formulation directly contradicts the manifold hypothesis, which states that observed data lies on a low-dimensional manifold embedded in high-dimensional ambient space. In this paper we investigate the pathologies of maximum-likelihood training in the presence of this dimensionality mismatch. We formally prove that degenerate optima are achieved wherein the manifold itself is learned but not the distribution on it, a phenomenon we call manifold overfitting. We propose a class of two-step procedures consisting of a dimensionality reduction step followed by maximum-likelihood density estimation, and prove that they recover the data-generating distribution in the nonparametric regime, thus avoiding manifold overfitting. We also show that these procedures enable density estimation on the manifolds learned by implicit models, such as generative adversarial networks, hence addressing a major shortcoming of these models. Several recently proposed methods are instances of our two-step procedures; we thus unify, extend, and theoretically justify a large class of models.  ( 2 min )

Link prediction is a crucial problem in graph-structured data. Due to the recent success of graph neural networks (GNNs), a variety of GNN-based models were proposed to tackle the link prediction task. Specifically, GNNs leverage the message passing paradigm to obtain node representation, which relies on link connectivity. However, in a link prediction task, links in the training set are always present while ones in the testing set are not yet formed, resulting in a discrepancy of the connectivity pattern and bias of the learned representation. It leads to a problem of dataset shift which degrades the model performance. In this paper, we first identify the dataset shift problem in the link prediction task and provide theoretical analyses on how existing link prediction methods are vulnerable to it. We then propose FakeEdge, a model-agnostic technique, to address the problem by mitigating the graph topological gap between training and testing sets. Extensive experiments demonstrate the applicability and superiority of FakeEdge on multiple datasets across various domains.  ( 2 min )

We develop an extension of posterior sampling for reinforcement learning (PSRL) that is suited for a continuing agent-environment interface and integrates naturally into agent designs that scale to complex environments. The approach maintains a statistically plausible model of the environment and follows a policy that maximizes expected $\gamma$-discounted return in that model. At each time, with probability $1-\gamma$, the model is replaced by a sample from the posterior distribution over environments. For a suitable schedule of $\gamma$, we establish an $\tilde{O}(\tau S \sqrt{A T})$ bound on the Bayesian regret, where $S$ is the number of environment states, $A$ is the number of actions, and $\tau$ denotes the reward averaging time, which is a bound on the duration required to accurately estimate the average reward of any policy.  ( 2 min )

Understanding of the pathophysiology of obstructive lung disease (OLD) is limited by available methods to examine the relationship between multi-omic molecular phenomena and clinical outcomes. Integrative factorization methods for multi-omic data can reveal latent patterns of variation describing important biological signal. However, most methods do not provide a framework for inference on the estimated factorization, simultaneously predict important disease phenotypes or clinical outcomes, nor accommodate multiple imputation. To address these gaps, we propose Bayesian Simultaneous Factorization (BSF). We use conjugate normal priors and show that the posterior mode of this model can be estimated by solving a structured nuclear norm-penalized objective that also achieves rank selection and motivates the choice of hyperparameters. We then extend BSF to simultaneously predict a continuous or binary response, termed Bayesian Simultaneous Factorization and Prediction (BSFP). BSF and BSFP accommodate concurrent imputation and full posterior inference for missing data, including "blockwise" missingness, and BSFP offers prediction of unobserved outcomes. We show via simulation that BSFP is competitive in recovering latent variation structure, as well as the importance of propagating uncertainty from the estimated factorization to prediction. We also study the imputation performance of BSF via simulation under missing-at-random and missing-not-at-random assumptions. Lastly, we use BSFP to predict lung function based on the bronchoalveolar lavage metabolome and proteome from a study of HIV-associated OLD. Our analysis reveals a distinct cluster of patients with OLD driven by shared metabolomic and proteomic expression patterns, as well as multi-omic patterns related to lung function decline. Software is freely available at https://github.com/sarahsamorodnitsky/BSFP .  ( 2 min )

As an autonomous system performs a task, it should maintain a calibrated estimate of the probability that it will achieve the user's goal. If that probability falls below some desired level, it should alert the user so that appropriate interventions can be made. This paper considers settings where the user's goal is specified as a target interval for a real-valued performance summary, such as the cumulative reward, measured at a fixed horizon $H$. At each time $t \in \{0, \ldots, H-1\}$, our method produces a calibrated estimate of the probability that the final cumulative reward will fall within a user-specified target interval $[y^-,y^+].$ Using this estimate, the autonomous system can raise an alarm if the probability drops below a specified threshold. We compute the probability estimates by inverting conformal prediction. Our starting point is the Conformalized Quantile Regression (CQR) method of Romano et al., which applies split-conformal prediction to the results of quantile regression. CQR is not invertible, but by using the conditional cumulative distribution function (CDF) as the non-conformity measure, we show how to obtain an invertible modification that we call \textbf{P}robability-space \textbf{C}onformalized \textbf{Q}uantile \textbf{R}egression (PCQR). Like CQR, PCQR produces well-calibrated conditional prediction intervals with finite-sample marginal guarantees. By inverting PCQR, we obtain marginal guarantees for the probability that the cumulative reward of an autonomous system will fall within an arbitrary user-specified target intervals. Experiments on two domains confirm that these probabilities are well-calibrated.  ( 2 min )

Learned classifiers should often possess certain invariance properties meant to encourage fairness, robustness, or out-of-distribution generalization. However, multiple recent works empirically demonstrate that common invariance-inducing regularizers are ineffective in the over-parameterized regime, in which classifiers perfectly fit (i.e. interpolate) the training data. This suggests that the phenomenon of ``benign overfitting," in which models generalize well despite interpolating, might not favorably extend to settings in which robustness or fairness are desirable. In this work we provide a theoretical justification for these observations. We prove that -- even in the simplest of settings -- any interpolating learning rule (with arbitrarily small margin) will not satisfy these invariance properties. We then propose and analyze an algorithm that -- in the same setting -- successfully learns a non-interpolating classifier that is provably invariant. We validate our theoretical observations on simulated data and the Waterbirds dataset.  ( 2 min )

Generalized Labeled Multi-Bernoulli (GLMB) densities arise in a host of multi-object system applications analogous to Gaussians in single-object filtering. However, computing the GLMB filtering density requires solving NP-hard problems. To alleviate this computational bottleneck, we develop a linear complexity Gibbs sampling framework for GLMB density computation. Specifically, we propose a tempered Gibbs sampler that exploits the structure of the GLMB filtering density to achieve an $\mathcal{O}(T(P+M))$ complexity, where $T$ is the number of iterations of the algorithm, $P$ and $M$ are the number hypothesized objects and measurements. This innovation enables an $\mathcal{O}(T(P+M+\log(T))+PM)$ complexity implementation of the GLMB filter. Convergence of the proposed Gibbs sampler is established and numerical studies are presented to validate the proposed GLMB filter implementation.  ( 2 min )

Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index -- a graph-theoretical characteristic that we define by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and markedly outperforms alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model.  ( 2 min )

We study the problem of estimating the fixed point of a contractive operator defined on a separable Banach space. Focusing on a stochastic query model that provides noisy evaluations of the operator, we analyze a variance-reduced stochastic approximation scheme, and establish non-asymptotic bounds for both the operator defect and the estimation error, measured in an arbitrary semi-norm. In contrast to worst-case guarantees, our bounds are instance-dependent, and achieve the local asymptotic minimax risk non-asymptotically. For linear operators, contractivity can be relaxed to multi-step contractivity, so that the theory can be applied to problems like average reward policy evaluation problem in reinforcement learning. We illustrate the theory via applications to stochastic shortest path problems, two-player zero-sum Markov games, as well as policy evaluation and $Q$-learning for tabular Markov decision processes.  ( 2 min )

The following theorem is attributed to Napoleon Bonaparte (1769–1821). There’s some debate over whether Napoleon was the first to discover the theorem, but I don’t believe there’s any doubt that the theorem, like Morley’s theorem from the previous post, was discovered a long time after Euclid. Start with any triangle and draw equilateral triangles on […] Napoleon’s theorem first appeared on John D. Cook.  ( 4 min )

The first time I saw a reference to trilinear coordinates I thought this must be another name for barycentric coordinates. It’s not. Barycentric coordinates come up often in applications, such as when working with finite element meshes. Trilinear coordinates are less common, at least in my experience, and yet trilinear coordinates simplify a lot of classical […] Trilinear coordinates first appeared on John D. Cook.  ( 5 min )

The first time I saw a reference to trilinear coordinates I thought this must be another name for barycentric coordinates. It’s not. Barycentric coordinates come up often in applications, such as when working with finite element meshes. Trilinear coordinates are less common, at least in my experience, and yet trilinear coordinates simplify a lot of classical […] Trilinear coordindates first appeared on John D. Cook.  ( 5 min )

Take an arbitrary triangle and draw the trisectors of each angle. Morley’s theorem says that the trisector lines will intersect at the vertices of an equilateral triangle. This theorem is surprising because out of a triangle with no symmetry pops a triangle with three-fold symmetry. The theorem is also historically surprising. It’s a theorem of […] Unexpected symmetry first appeared on John D. Cook.  ( 4 min )

I used Mathematica to create the graphics for my previous two posts because SciPy didn’t have the functions I needed. In particular, elliptic integrals and elliptic functions in SciPy only take real-valued arguments, but I needed to use complex arguments. Also, I needed theta functions, which are not in SciPy at all. I thought mpmath […] Elliptic functions of a complex argument in Python first appeared on John D. Cook.  ( 4 min )

​ https://reddit.com/link/z9652a/video/matcv7lc463a1/player The AI component is interesting as the resulting face (the combination of two people) is not a real person but looks scary accurate. Added benefit - the app lets me create an NFT with the end result! Haven't seen anything like this before ... Give it a try, am curious to see where this goes and to hear others' thoughts on the application of AI tech as well. I want to see how many people I can mash faces with so mash your face with mine here! https://facely.gg/?ref=1375334554&hashedReferrer=7f8e7c25d67b8fd56eb6eb9f91a271a0 ​ ​ submitted by /u/gratefullythickheade [link] [comments]  ( 48 min )

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Some investors are likening generative AI to the early days of the web, seeing it as a transformative platform shift. US-based VC firm Sequoia sees generative AI as a technology that could generate trillions of dollars of economic value. As the demand for AI-powered content generation accelerates, generative AI start-ups have been garnering significant VC attention despite a broader slowdown in the pace of VC funding. Jasper, an Austin-based start-up, recently raised $125 million in Series A funding at a $1.5 billion valuation. London-based Stability AI also raised $101 million in an oversubscribed round, with investors like Coatue and Lightspeed Venture Partners participating. In May, Hugging Face also raised $100 million in a Series C round at a valuation of $2 billion. The backing from big is another stamp of approval for generative AI start-ups. Microsoft has made significant investments in OpenAI and is anticipated to enhance its OpenAI efforts this year. Additionally, Google and Meta developed a new artificial intelligence tool to produce a video from a simple text prompt. Such interest from big tech could also very well spark a wave of M&A in the generative AI space. Even if generative AI output can’t yet match the human-generated output, businesses and creators see them as handy tools in a broader toolbox. Further, a large number of firms are using generative AI to improve efficiencies and speed in their operations, providing value for their customers. That said, businesses need to address ethical concerns, which are often associated with AI. Read on... submitted by /u/Sienna_99 [link] [comments]  ( 53 min )

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submitted by /u/koalalighting [link] [comments]  ( 46 min )

This is what it gave me: 0 1 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 I tried using a binary to text converter but I only got some garbage values. Am I doing something wrong? Or do I actually need to be a machine to understand this? submitted by /u/LorestForest [link] [comments]  ( 47 min )

I recently reviewed one ICLR paper. The opinions about the paper are somewhat diversed. The area chair then arranged a meeting with all reviewers to finalize the idea to accept or reject the paper. The area chair said it's his/her first time doing this kind of meeting as well. Due to the concerns of breaking anonymity and peer pressure, I am wondering is it allowed for the area chair to ask all reviewers to participate in a meeting to discuss the decision of a paper? submitted by /u/Least_Pollution7078 [link] [comments]  ( 62 min )

When reading the efficient net paper to gain ideas on how to efficiently scale neural networks, I wonder, how do these findings extrapolate to smaller networks in regards to depth? For instance, if I have a width factor of 1.1, this means I increase my output channels by a factor of 1.1 correct? I assume we round to the nearest whole. But if I have a depth factor of 1.1, and I only have a shallow network with K layers, such that K*1.1 is not a whole number, how do I handle this? For a smaller network, I would have to assume adding a third layer would be more impactful than adding the 100th. So a simple round when the initial number of layers are small feels too approximate, and the scaling properties don't seem appropriate. So does this sort of scaling still hold for smaller networks with lower numbers for width, depth, and resolution of photo? Example: Depth Factor=1.1 Initial Network = 4 layers Scaling suggests new network have 4.4 layers. In the case that we decide not to round up to 5 layers here, we are essentially making the depth factor = 1, which would allow us to increase our width and height factors by more to double FLOPS. So it seems that for shallower networks, this sort of scaling needs to be modified. submitted by /u/Oceanboi [link] [comments]  ( 59 min )

I am looking for a well-labeled dataset for animal object detection and identification. This is so I can train a model for animal detection in videos. Does this exist? submitted by /u/LearnMLWithMe [link] [comments]  ( 59 min )

https://arxiv.org/abs/2211.14451v1 Abstract: We introduce GLAMI-1M: the largest multilingual image-text classification dataset and benchmark. The dataset contains images of fashion products with item descriptions, each in 1 of 13 languages. Categorization into 191 classes has high-quality annotations: all 100k images in the test set and 75% of the 1M training set were human-labeled. The paper presents baselines for image-text classification showing that the dataset presents a challenging fine-grained classification problem: The best scoring EmbraceNet model using both visual and textual features achieves 69.7% accuracy. Experiments with a modified Imagen model show the dataset is also suitable for image generation conditioned on text. The dataset, source code and model checkpoints are published here: https://github.com/glami/glami-1m Image: https://github.com/glami/glami-1m/raw/main/media/glami-1m-dataset-examples.png Video: https://youtu.be/_BRAO6iIKoQ submitted by /u/vackosar [link] [comments]  ( 61 min )

Hi all! I have to choose between these two CPUs: i5-1235U and RYZEN 7-6850U. It's Intel vs AMD. Which one would you recommend for ML purposes? Mostly pyspark, pandas, numpy, sklean and maybe in the future tensorflow or PyTorch. submitted by /u/krzaki_ [link] [comments]  ( 69 min )

I'm interested in identifying the research trends in AI for the next year and it seems very likely that research papers published at NIPS this year might anchor the upcoming works in the next year. Thank you. submitted by /u/ureepamuree [link] [comments]  ( 63 min )

I recently worked with an ONNX model exported from PyTorch and found that it ran 7x slower in ONNX when run with GPUs. I tried the obvious things like io_binding and that didn't do much to help. Ended up having to change the cudnn_conv_algo_search setting to match the setting on PyTorch. I wrote a detailed article on steps taken to come to that conclusion. Sharing here in case anyone else runs into this same problem or has seen this problem before. Article: https://medium.com/neuml/debug-onnx-gpu-performance-c9290fe07459 submitted by /u/davidmezzetti [link] [comments]  ( 58 min )

I want to train imagen like model using LAION dataset, Can someone provide little guidance on how to prepare data, and what to do to train? submitted by /u/ANeek181 [link] [comments]  ( 61 min )

i want to know what is the best option to get jobs and intenship easly in machine learning field submitted by /u/Fun_Helicopter_6540 [link] [comments]  ( 61 min )

Hi all, sharing a quick colab notebook for ML engineers to take a dense transformer NLP model from the Hugging Face Models Hub and sparse transferring it to sparse upstream model giving you a substantial reduction in latency and ultimately, hardware usage at runtime. :) This notebook is using the SparseML library (open-source) for the sparse transfer part and the Deepsparse library for benchmarking the sparse model against its dense variant. If lower latency/higher throughput is important to you in deployment, you may want to give this a try: https://colab.research.google.com/drive/1I5ez6ZpdT0K-yo7l9AXrrJ7tIFoEP8Jv?usp=sharing submitted by /u/Quantum_Stat [link] [comments]  ( 60 min )

Hi! I'm doing a course on neural network, and we have to make a 10 min presentation about a topic of our choosing, and explain it to the rest of the class. It's a beggining course, so we're looking for something not to heavy, but also kind of relevant and fun. And also it doesnt have to be something necesarily recent. We are searching for options but you might also have something to reccomend. Thanks in advance! submitted by /u/Mikesblum [link] [comments]  ( 58 min )

I am working with hybrid model of metaheuristics and ANN. I know that metaheuristics consider the boundary conditions into consideration but I am curios whether ANN alone can take these conditions into consideration while performing predictions. For those who are not familiar with meta heuristics, Metaheuristics optimize the problem provided to them while keeping the output result within the upper and lower bounds that we provide to it. But I have not seen this thing in NN any where, I have just seen use of ANN for prediction purposes only. submitted by /u/Horseman099 [link] [comments]  ( 56 min )

Almost every ML audio model expects clean audio as input for inference. Unfortunately, in a real-time environment, audio is always noisy. To bridge this gap, I am releasing my project #mayavoz: an open-source PyTorch-based audio enhancement toolkit. It's built to save time for audio researchers and practitioners. It provides easy-to-use pre-trained audio enhancement models and facilitates highly customizable model training. Checkout mayavoz here https://github.com/shahules786/mayavoz Give it a ⭐ if you loved it :) https://reddit.com/link/z8qs76/video/7hpqq9lj533a1/player submitted by /u/iamikka [link] [comments]  ( 69 min )

Dear Community, I am a sociologist doing my doctorate in sociology at the University of Potsdam. In the context of my doctoral thesis, I am investigating the personal understanding of work and the work practice of people who design machine learning algortihms. For my study I am looking for people who are professionally active at this field, whom I can interview about their daily work routine. I am particularly interested in your personal work practices, i.e. "HOW" you do it in your professional work. I am particularly interested in your approach to problem solving and negotiation processes for finding solutions. I would like to conduct an interview with you, which should take about one hour. The interview can be conducted in presence or digitally, as desired. In both cases, an audio recording will be made for empirical analysis. All personal data will be anonymized. The increasing number of users and companies using AI-based solutions makes your field particularly interesting for a sociological analysis. Therefore, I would be very pleased if you would be interested and have the time. With kind regards submitted by /u/SozUngl [link] [comments]  ( 61 min )

Hi! I'm new to the Transformer architecture. Yesterday, I went to a conference where I heard about an application on NLP for legal documents. I'm kinda curious on why the author always started with Bi-LSTM and slowly move on to Transformer. When I asked him in QA, he replied as stated in title: because Transformer needs a huge pre-training step. Is it really true? submitted by /u/minhrongcon2000 [link] [comments]  ( 60 min )

Intel Arc A770 seems to have an impressive spec for dirt cheap price for machine learning. Is anyone using this GPU for machine learning? submitted by /u/labloke11 [link] [comments]  ( 63 min )

NeurIPS has been awesome so far. Got to meet lots of awesome folks working on interesting research. However, I would love to meet more engineers and folks who are building AI vision products as they do face a different set of challenges and problems. Would love to exchange learnings and geek out about the space. Anyone down? submitted by /u/No_Specialist1457 [link] [comments]  ( 60 min )

Also how are you solving the data availability problems in your project/or at work submitted by /u/BadKarma-18 [link] [comments]  ( 69 min )

Hi There, If you are interested in RL. I have started a meetup for RL in Sydney, Australia. Please join to create a community that we can discuss anything RL related. Cheers, and see you there :) https://www.meetup.com/reinforcement-learning/ submitted by /u/Express-Incident-113 [link] [comments]  ( 58 min )

I've been to a number of NeurIPS so far. I have a PhD and work in industry. Publish here occasionally. Not willing to discuss identity of my employer, but AMA else. Whatever is on your mind, either on ML in general, or NeurIPS specifics. submitted by /u/ThisIsMyStonerAcount [link] [comments]  ( 71 min )

Paper: https://arxiv.org/abs/2211.07819 Abstract: We are at the cusp of a transition from "learning from data" to "learning what data to learn from" as a central focus of artificial intelligence (AI) research. While the first-order learning problem is not completely solved, large models under unified architectures, such as transformers, have shifted the learning bottleneck from how to effectively train our models to how to effectively acquire and use task-relevant data. This problem, which we frame as exploration, is a universal aspect of learning in open-ended domains, such as the real world. Although the study of exploration in AI is largely limited to the field of reinforcement learning, we argue that exploration is essential to all learning systems, including supervised learning. We propose the problem of generalized exploration to conceptually unify exploration-driven learning between supervised learning and reinforcement learning, allowing us to highlight key similarities across learning settings and open research challenges. Importantly, generalized exploration serves as a necessary objective for maintaining open-ended learning processes, which in continually learning to discover and solve new problems, provides a promising path to more general intelligence. https://preview.redd.it/l9368hb9pz2a1.jpg?width=1355&format=pjpg&auto=webp&s=ffa1d150f9bc776ad8e42a9fb69eddf76b6a4f89 https://preview.redd.it/5tkg3db9pz2a1.jpg?width=1520&format=pjpg&auto=webp&s=b953bfa9ea569ad05fbb453bacadcc3a848a92cf https://preview.redd.it/csvjoib9pz2a1.jpg?width=1349&format=pjpg&auto=webp&s=c848130ea7cc05b7e8f819c172a42dfec77d2663 submitted by /u/Singularian2501 [link] [comments]  ( 62 min )

https://www.lesswrong.com/posts/3nMpdmt8LrzxQnkGp/ai-timelines-via-cumulative-optimization-power-less-long TLDR: We can best predict the future by using simple models which best postdict the past (ala Bayes/Solomonoff). A simple model based on net training compute postdicts the relative performance of successful biological and artificial neural networks. Extrapolation of this model into the future leads to short AI timelines: ~75% chance of AGI by 2032. A very interesting article. Any thoughts? submitted by /u/ThePerson654321 [link] [comments]  ( 64 min )

We’re thrilled to announce that Stability AI has selected AWS as its preferred cloud provider to power its state-of-the-art AI models for image, language, audio, video, and 3D content generation. Stability AI is a community-driven, open-source artificial intelligence (AI) company developing breakthrough technologies. With Amazon SageMaker, Stability AI will build AI models on compute clusters […]  ( 4 min )

Amazon SageMaker Autopilot, a low-code machine learning (ML) service that automatically builds, trains, and tunes the best ML models based on tabular data, is now integrated with Amazon SageMaker Pipelines, the first purpose-built continuous integration and continuous delivery (CI/CD) service for ML. This enables the automation of an end-to-end flow of building ML models using […]  ( 8 min )

Today we are excited to announce that AI21 Jurassic-1 (J1) foundation models are available for customers using Amazon SageMaker. Jurassic-1 models are highly versatile, capable of both human-like text generation, as well as solving complex tasks such as question answering, text classification, and many others. You can easily try out this model and use it […]  ( 7 min )

Artificial intelligence (AI) and machine learning (ML) are some of the most transformative technologies we will encounter in our generation—to tackle business and societal problems, improve customer experiences, and spur innovation. Along with the widespread use and growing scale of AI comes the recognition that we must all build responsibly. At AWS, we think responsible […]  ( 7 min )

I'm trying to use QMIX in a multi-agent environment with negative rewards. QMIX takes the max Q value of each agent and transforms it into a global Q value with a mixer network generated by a set of hyper networks. The mixer network has only positive weights so that the monotonicity constraint is not broken, and the maximum Q value of each agent can be used at test time in a decentralized manner. My problem is that the mixer network always predicts positive Q values even when rewards are always negative. I am logging the predicted Q_tot values and target Q_tot values and they are always positive, and if they start negative they increase over time, no matter what target update rule I use (soft/hard with different numbers of steps and values of tau). The same code but without the mixer network (i.e. standard DQN) works correctly. Do you have any advice on how to debug this? --------------------------------------------------------------------------------------------------------------------------------------------- If can help, this is the implementation of the mixer forward: https://gist.github.com/fedetask/2e6692381c579e7dd8a5c150c5a8eb52 Here q_values is a (batch_size, n_agents) tensor, while global_state has shape (batch_size, state_size). I compute the agent Q values by taking the max of each individual Q network and concatenating them together, and I pass them to the mixer network. Then, I do the same with the Q target networks for the next states, and I pass them to the target mixer network along with the next global state. The td error is computed as global_reward + gamma * q_tot_target - q_tot submitted by /u/fedetask [link] [comments]  ( 59 min )

Hey guys, I’m thinking about doing a phd in reinforcement learning, and I want to know if it will still have ample opportunities or if it’s decreasing in popularity submitted by /u/Turkeydunk [link] [comments]  ( 63 min )

Theoretically it should rise by its value if update is discretized by small fractions as is with alpha learning rate. But -R is also rises by its current value... So it is the same? What other benefits can you find? Linearity is the best choice in the most cases apart when one needs to minimize prediction error. submitted by /u/Timur_1988 [link] [comments]  ( 51 min )

Does the initial value fed to the RL algorithm creates any significant effect ? submitted by /u/aabra__ka__daabra [link] [comments]  ( 61 min )

Given an update rule for Q learning a' = max_u f(Q(s', u)) Q(s, a) <-- Q(s, a) + alpha * [r + gamma * Q(s', a') - Q(s, a) ] which is the common Q learning update rule except that the argmax action a' is the action that maximizes Q(s', a') transformed by a function f which can be non-monotonic. Does Q learning converge to the policy that maximizes the transformed objective? submitted by /u/fedetask [link] [comments]  ( 60 min )

Hello everyone, I have a question concerning convergence in PPO. I'm currently training a recurrent ppo agent on a positioning task (the goal is to reach a certain position and orientation in space) using raw visual inputs. The training is going well but the problem is that the agent is unable to reach the exact positions I want (which can be translated as stuck in a local optimum). I'm using a shaped reward which is scaled between [0,1]. Is this problem linked to the reward function? the hyperparameters? or PPO itself ? Thanks in advance. submitted by /u/Many_Reception_4921 [link] [comments]  ( 63 min )

submitted by /u/Final-Batz [link] [comments]  ( 55 min )

Dear RL community on reddit, most (if not all) deep RL methods use a combination of function approximation (classically through NNs to approximate some (for example) value function as applied by alpha zero for instance) and search (such as Monte Carlo or A*). This duality is something which I was thinking a lot aboutrecently. For example in alpha zero the value approximation to evaluate a certain position is learned by training it to approximate the Monte Carlo sampled expected reward. It appears to me that in some way the search procedure is engraved into the approximator as a ‘lite version’ (for the lack of a better word). The approximator basically learns to evaluate the position without actually “searching” from the current state position. I have no proof that this duality is actually bad but I have a feeling that these concepts should somehow be combined in one algorithm with more coherent integration of search and approximation principles. I would enjoy reading your thoughts regarding this. submitted by /u/Tobiwan663 [link] [comments]  ( 61 min )

Hi, Now we have a new RL meetup group in Sydney, Australia. Please join us if you are in Sydney and interested in discussing anything RL related. Cheers, and see you there :) https://www.meetup.com/reinforcement-learning/ submitted by /u/Express-Incident-113 [link] [comments]  ( 56 min )

Dan Huttenlocher is a professor of electrical engineering and computer science and the inaugural dean at MIT Schwarzman College of Computing.  ( 9 min )

We’ve trained a model called ChatGPT which interacts in a conversational way. The dialogue format makes it possible for ChatGPT to answer followup questions, admit its mistakes, challenge incorrect premises, and reject inappropriate requests. ChatGPT is a sibling model to InstructGPT, which is trained to follow an instruction  ( 12 min )

Posted by Alexander Zlokapa, Student Researcher, and Hartmut Neven, VP of Engineering, Quantum AI Team Wormholes — wrinkles in the fabric of spacetime that connect two disparate locations — may seem like the stuff of science fiction. But whether or not they exist in reality, studying these hypothetical objects could be the key to making concrete the tantalizing link between information and matter that has bedeviled physicists for decades. Surprisingly, a quantum computer is an ideal platform to investigate this connection. The trick is to use a correspondence called AdS/CFT, which establishes an equivalence between a theory that describes gravity and spacetime (and wormholes) in a fictional world with a special geometry (AdS) to a quantum theory that does not contain gravity at all …  ( 94 min )

There’s no standard waiting time for Approval for a Personal Loan as it depends on factors like the type of lender or institution, the approval process, and credit history. Further, it depends on the type of loan requests as there are different types of personal loans, from payday loans to title loans. The approval time… Read More »How Quickly Can You Get an Approval for a Personal Loan for Buisness The post How Quickly Can You Get an Approval for a Personal Loan for Buisness appeared first on Data Science Central.  ( 20 min )

The promise of quantum computing is to solve unsolvable problems. And companies are already making headway with hybrid approaches — those that combine classical and quantum computing — to tackle challenges like drug discovery for incurable diseases. By accelerating drug molecule simulation and modeling with hybrid quantum computing, startup Qubit Pharmaceuticals is significantly reducing the Read article > The post Qubit Pharmaceuticals Accelerates Drug Discovery With Hybrid Quantum Computing appeared first on NVIDIA Blog.  ( 5 min )

I just started learning about NLP applications and understand that it is possible to train a model for the data set you give it. E.g. for sentiment analysis you give it the text input as well as the expected sentiment output. But how would you create/train a model that combines multiple NLP tasks? Specifically, a model for NER with sentiment analysis, would you just train it on a data set that contains input text and expect output that would be a list of key-value pairs where key=entity and value=sentiment? How does the model know how to make use of the way this key-value data is structured/formatted? Perhaps I need to learn about the models themselves instead of how to use/train them. Any pointers on books/references for helping me learn about what I am trying to do is much appreciated. Thank you! submitted by /u/brooksbp [link] [comments]  ( 50 min )

Hi! I'm doing a course on neural network, and we have to make a 10 min presentation about a topic of our choosing, and explain it to the rest of the class. It's a beggining course, so we're looking for something not to heavy, but also kind of relevant and fun. We are looking for options but you might have something in mind also. ​ Thanks in advance! submitted by /u/Mikesblum [link] [comments]  ( 44 min )

The performance of trained neural networks is robust to harsh levels of pruning. Coupled with the ever-growing size of deep learning models, this observation has motivated extensive research on learning sparse models. In this work, we focus on the task of controlling the level of sparsity when performing sparse learning. Existing methods based on sparsity-inducing penalties involve expensive trial-and-error tuning of the penalty factor, thus lacking direct control of the resulting model sparsity. In response, we adopt a constrained formulation: using the gate mechanism proposed by Louizos et al. (2018), we formulate a constrained optimization problem where sparsification is guided by the training objective and the desired sparsity target in an end-to-end fashion. Experiments on CIFAR-{10, 100}, TinyImageNet, and ImageNet using WideResNet and ResNet{18, 50} models validate the effectiveness of our proposal and demonstrate that we can reliably achieve pre-determined sparsity targets without compromising on predictive performance.

Inverse problems are paramount in Science and Engineering. In this paper, we consider the setup of Statistical Inverse Problem (SIP) and demonstrate how Stochastic Gradient Descent (SGD) algorithms can be used in the linear SIP setting. We provide consistency and finite sample bounds for the excess risk. We also propose a modification for the SGD algorithm where we leverage machine learning methods to smooth the stochastic gradients and improve empirical performance. We exemplify the algorithm in a setting of great interest nowadays: the Functional Linear Regression model. In this case we consider a synthetic data example and examples with a real data classification problem.

We study the combinatorial assignment domain, which includes combinatorial auctions and course allocation. The main challenge in this domain is that the bundle space grows exponentially in the number of items. To address this, several papers have recently proposed machine learning-based preference elicitation algorithms that aim to elicit only the most important information from agents. However, the main shortcoming of this prior work is that it does not model a mechanism's uncertainty over values for not yet elicited bundles. In this paper, we address this shortcoming by presenting a Bayesian Optimization-based Combinatorial Assignment (BOCA) mechanism. Our key technical contribution is to integrate a method for capturing model uncertainty into an iterative combinatorial auction mechanism. Concretely, we design a new method for estimating an upper uncertainty bound that can be used to define an acquisition function to determine the next query to the agents. This enables the mechanism to properly explore (and not just exploit) the bundle space during its preference elicitation phase. We run computational experiments in several spectrum auction domains to evaluate BOCA's performance. Our results show that BOCA achieves higher allocative efficiency than state-of-the-art approaches.

Transformers are widely used in natural language processing, where they consistently achieve state-of-the-art performance. This is mainly due to their attention-based architecture, which allows them to model rich linguistic relations between (sub)words. However, transformers are difficult to interpret. Being able to provide reasoning for its decisions is an important property for a model in domains where human lives are affected. With transformers finding wide use in such fields, the need for interpretability techniques tailored to them arises. We propose a new technique that selects the most faithful attention-based interpretation among the several ones that can be obtained by combining different head, layer and matrix operations. In addition, two variations are introduced towards (i) reducing the computational complexity, thus being faster and friendlier to the environment, and (ii) enhancing the performance in multi-label data. We further propose a new faithfulness metric that is more suitable for transformer models and exhibits high correlation with the area under the precision-recall curve based on ground truth rationales. We validate the utility of our contributions with a series of quantitative and qualitative experiments on seven datasets.

While large language models (LLMs) have demonstrated impressive capabilities across tasks in language understanding and interactive decision making, their abilities for reasoning (e.g. chain-of-thought prompting) and acting (e.g. action plan generation) have primarily been studied as separate topics. In this paper, we explore the use of LLMs to generate both reasoning traces and task-specific actions in an interleaved manner, allowing for greater synergy between the two: reasoning traces help the model induce, track, and update action plans as well as handle exceptions, while actions allow it to interface with external sources, such as knowledge bases or environments, to gather additional information. We apply our approach, named ReAct, to a diverse set of language and decision making tasks and demonstrate its effectiveness over state-of-the-art baselines, as well as improved human interpretability and trustworthiness over methods without reasoning or acting components. Concretely, on question answering (HotpotQA) and fact verification (Fever), ReAct overcomes issues of hallucination and error propagation prevalent in chain-of-thought reasoning by interacting with a simple Wikipedia API, and generates human-like task-solving trajectories that are more interpretable than baselines without reasoning traces. On two interactive decision making benchmarks (ALFWorld and WebShop), ReAct outperforms imitation and reinforcement learning methods by an absolute success rate of 34% and 10% respectively, while being prompted with only one or two in-context examples. Project site with code: https://react-lm.github.io

Most visual scene understanding tasks in the field of computer vision involve identification of the objects present in the scene. Image regions like hideouts, turns, & other obscured regions of the scene also contain crucial information, for specific surveillance tasks. Task proposed in this paper involves the design of an intelligent visual aid for identification of such locations in an image, which has either the potential to create an imminent threat from an adversary or appear as the target zones needing further investigation. Covert places (CGL) for hiding behind an occluding object are concealed 3D locations, not detectable from the viewpoint (camera). Hence this involves delineating specific image regions around the projections of outer boundary of the occluding objects, as places to be accessed around the potential hideouts. CGL detection finds applications in military counter-insurgency operations, surveillance with path planning for an exploratory robot. Given an RGB image, the goal is to identify all CGLs in the 2D scene. Identification of such regions would require knowledge about the 3D boundaries of obscuring items (pillars, furniture), their spatial location with respect to the neighboring regions of the scene. We propose this as a novel task, termed Covert Geo-Location (CGL) Detection. Classification of any region of an image as a CGL (as boundary sub-segments of an occluding object that conceals the hideout) requires examining the 3D relation between boundaries of occluding objects and their neighborhoods & surroundings. Our method successfully extracts relevant depth features from a single RGB image and quantitatively yields significant improvement over existing object detection and segmentation models adapted and trained for CGL detection. We also introduce a novel hand-annotated CGL detection dataset containing 1.5K real-world images for experimentation.

In this paper, a new methodology is proposed that allows for the low-complexity development of neural network (NN) based equalizers for the mitigation of impairments in high-speed coherent optical transmission systems. In this work, we provide a comprehensive description and comparison of various deep model compression approaches that have been applied to feed-forward and recurrent NN designs. Additionally, we evaluate the influence these strategies have on the performance of each NN equalizer. Quantization, weight clustering, pruning, and other cutting-edge strategies for model compression are taken into consideration. In this work, we propose and evaluate a Bayesian optimization-assisted compression, in which the hyperparameters of the compression are chosen to simultaneously reduce complexity and improve performance. In conclusion, the trade-off between the complexity of each compression approach and its performance is evaluated by utilizing both simulated and experimental data in order to complete the analysis. By utilizing optimal compression approaches, we show that it is possible to design an NN-based equalizer that is simpler to implement and has better performance than the conventional digital back-propagation (DBP) equalizer with only one step per span. This is accomplished by reducing the number of multipliers used in the NN equalizer after applying the weighted clustering and pruning algorithms. Furthermore, we demonstrate that an equalizer based on NN can also achieve superior performance while still maintaining the same degree of complexity as the full electronic chromatic dispersion compensation block. We conclude our analysis by highlighting open questions and existing challenges, as well as possible future research directions.

The optimal liability framework for AI systems remains an unsolved problem across the globe. In a much-anticipated move, the European Commission advanced two proposals outlining the European approach to AI liability in September 2022: a novel AI Liability Directive and a revision of the Product Liability Directive. They constitute the final, and much-anticipated, cornerstone of AI regulation in the EU. Crucially, the liability proposals and the EU AI Act are inherently intertwined: the latter does not contain any individual rights of affected persons, and the former lack specific, substantive rules on AI development and deployment. Taken together, these acts may well trigger a Brussels effect in AI regulation, with significant consequences for the US and other countries. This paper makes three novel contributions. First, it examines in detail the Commission proposals and shows that, while making steps in the right direction, they ultimately represent a half-hearted approach: if enacted as foreseen, AI liability in the EU will primarily rest on disclosure of evidence mechanisms and a set of narrowly defined presumptions concerning fault, defectiveness and causality. Hence, second, the article suggests amendments, which are collected in an Annex at the end of the paper. Third, based on an analysis of the key risks AI poses, the final part of the paper maps out a road for the future of AI liability and regulation, in the EU and beyond. This includes: a comprehensive framework for AI liability; provisions to support innovation; an extension to non-discrimination/algorithmic fairness, as well as explainable AI; and sustainability. I propose to jump-start sustainable AI regulation via sustainability impact assessments in the AI Act and sustainable design defects in the liability regime. In this way, the law may help spur not only fair AI and XAI, but potentially also sustainable AI (SAI).

Recent years have seen a surge in research on dynamic graph representation learning, which aims to model temporal graphs that are dynamic and evolving constantly over time. However, current work typically models graph dynamics with recurrent neural networks (RNNs), making them suffer seriously from computation and memory overheads on large temporal graphs. So far, scalability of dynamic graph representation learning on large temporal graphs remains one of the major challenges. In this paper, we present a scalable framework, namely SpikeNet, to efficiently capture the temporal and structural patterns of temporal graphs. We explore a new direction in that we can capture the evolving dynamics of temporal graphs with spiking neural networks (SNNs) instead of RNNs. As a low-power alternative to RNNs, SNNs explicitly model graph dynamics as spike trains of neuron populations and enable spike-based propagation in an efficient way. Experiments on three large real-world temporal graph datasets demonstrate that SpikeNet outperforms strong baselines on the temporal node classification task with lower computational costs. Particularly, SpikeNet generalizes to a large temporal graph (2.7M nodes and 13.9M edges) with significantly fewer parameters and computation overheads.

Score-based generative modelling (SGM) has proven to be a very effective method for modelling densities on finite-dimensional spaces. In this work we propose to extend this methodology to learn generative models over functional spaces. To do so, we represent functional data in spectral space to dissociate the stochastic part of the processes from their space-time part. Using dimensionality reduction techniques we then sample from their stochastic component using finite dimensional SGM. We demonstrate our method's effectiveness for modelling various multimodal datasets.

In this paper, we propose a new method for determining shared features of and measuring the distance between data sets or point clouds. Our approach uses the joint factorization of two data matrices $X_1,X_2$ into non-negative matrices $X_1 = AS_1, X_2 = AS_2$ to derive a similarity measure that determines how well the shared basis $A$ approximates $X_1, X_2$. We also propose a point cloud distance measure built upon this method and the learned factorization. Our method reveals structural differences in both image and text data. Potential applications include classification, detecting plagiarism or other manipulation, data denoising, and transfer learning.

Combining multi-spectral satellite data and machine learning has been suggested as a method for monitoring plastic pollutants in the ocean environment. Recent studies have made theoretical progress regarding the identification of marine plastic via machine learning. However, no study has assessed the application of these methods for mapping and monitoring marine-plastic density. As such, this paper comprised of three main components: (1) the development of a machine learning model, (2) the construction of the MAP-Mapper, an automated tool for mapping marine-plastic density, and finally (3) an evaluation of the whole system for out-of-distribution test locations. The findings from this paper leverage the fact that machine learning models need to be high-precision to reduce the impact of false positives on results. The developed MAP-Mapper architectures provide users choices to reach high-precision ($\textit{abbv.}$ -HP) or optimum precision-recall ($\textit{abbv.}$ -Opt) values in terms of the training/test data set. Our MAP-Mapper-HP model greatly increased the precision of plastic detection to 95\%, whilst MAP-Mapper-Opt reaches precision-recall pair of 87\%-88\%. The MAP-Mapper contributes to the literature with the first tool to exploit advanced deep/machine learning and multi-spectral imagery to map marine-plastic density in automated software. The proposed data pipeline has taken a novel approach to map plastic density in ocean regions. As such, this enables an initial assessment of the challenges and opportunities of this method to help guide future work and scientific study.

Lifelong learners must recognize concept vocabularies that evolve over time. A common yet underexplored scenario is learning with class labels over time that refine/expand old classes. For example, humans learn to recognize ${\tt dog}$ before dog breeds. In practical settings, dataset $\textit{versioning}$ often introduces refinement to ontologies, such as autonomous vehicle benchmarks that refine a previous ${\tt vehicle}$ class into ${\tt school-bus}$ as autonomous operations expand to new cities. This paper formalizes a protocol for studying the problem of $\textit{Learning with Evolving Class Ontology}$ (LECO). LECO requires learning classifiers in distinct time periods (TPs); each TP introduces a new ontology of "fine" labels that refines old ontologies of "coarse" labels (e.g., dog breeds that refine the previous ${\tt dog}$). LECO explores such questions as whether to annotate new data or relabel the old, how to leverage coarse labels, and whether to finetune the previous TP's model or train from scratch. To answer these questions, we leverage insights from related problems such as class-incremental learning. We validate them under the LECO protocol through the lens of image classification (CIFAR and iNaturalist) and semantic segmentation (Mapillary). Our experiments lead to surprising conclusions; while the current status quo is to relabel existing datasets with new ontologies (such as COCO-to-LVIS or Mapillary1.2-to-2.0), LECO demonstrates that a far better strategy is to annotate $\textit{new}$ data with the new ontology. However, this produces an aggregate dataset with inconsistent old-vs-new labels, complicating learning. To address this challenge, we adopt methods from semi-supervised and partial-label learning. Such strategies can surprisingly be made near-optimal, approaching an "oracle" that learns on the aggregate dataset exhaustively labeled with the newest ontology.

Geologic cores are rock samples that are extracted from deep under the ground during the well drilling process. They are used for petroleum reservoirs' performance characterization. Traditionally, physical studies of cores are carried out by the means of manual time-consuming experiments. With the development of deep learning, scientists actively started working on developing machine-learning-based approaches to identify physical properties without any manual experiments. Several previous works used machine learning to determine the porosity and permeability of the rocks, but either method was inaccurate or computationally expensive. We are proposing to use self-supervised pretraining of the very small CNN-transformer-based model to predict the physical properties of the rocks with high accuracy in a time-efficient manner. We show that this technique prevents overfitting even for extremely small datasets. Github: https://github.com/Shahbozjon/porosity-and-permeability-prediction

Ship roll motion in high sea state has large amplitude and nonlinear dynamics, and its prediction is significant for the operability, safety and survivability. This paper presents a novel data-driven methodology to provide multi-step prediction of the ship roll motion in high sea states. A hybrid neural network is proposed that combines long short-term memory (LSTM) and convolutional neural network (CNN) in parallel. The motivation is to extract the nonlinear dynamics characteristics and the hydrodynamic memory information through the advantage of CNN and LSTM, respectively. For the feature selection, the time histories of motion states and wave heights are selected to involve sufficient information. Taken a scaled KCS as the study object, the ship motions in sea state 7 irregular long crested waves are simulated and used for the validation. The results show that at least one period of roll motion can be accurately predicted by using the proposed method. Compared with the single LSTM and CNN method, the proposed method has better performance in the prediction of the amplitude of roll angles. Besides, the comparison results also demonstrate that selecting motion states and wave heights as feature space improves the prediction accuracy, verifying the effectiveness of the proposed method.

This paper presents a methodology for combining programming and mathematics to optimize elevator wait times. Based on simulated user data generated according to the canonical three-peak model of elevator traffic, we first develop a naive model from an intuitive understanding of the logic behind elevators. We take into consideration a general array of features including capacity, acceleration, and maximum wait time thresholds to adequately model realistic circumstances. Using the same evaluation framework, we proceed to develop a Deep Q Learning model in an attempt to match the hard-coded naive approach for elevator control. Throughout the majority of the paper, we work under a Markov Decision Process (MDP) schema, but later explore how the assumption fails to characterize the highly stochastic overall Elevator Group Control System (EGCS).

This paper studies the problem of graph-level clustering, which is a novel yet challenging task. This problem is critical in a variety of real-world applications such as protein clustering and genome analysis in bioinformatics. Recent years have witnessed the success of deep clustering coupled with graph neural networks (GNNs). However, existing methods focus on clustering among nodes given a single graph, while exploring clustering on multiple graphs is still under-explored. In this paper, we propose a general graph-level clustering framework named Graph-Level Contrastive Clustering (GLCC) given multiple graphs. Specifically, GLCC first constructs an adaptive affinity graph to explore instance- and cluster-level contrastive learning (CL). Instance-level CL leverages graph Laplacian based contrastive loss to learn clustering-friendly representations while cluster-level CL captures discriminative cluster representations incorporating neighbor information of each sample. Moreover, we utilize neighbor-aware pseudo-labels to reward the optimization of representation learning. The two steps can be alternatively trained to collaborate and benefit each other. Experiments on a range of well-known datasets demonstrate the superiority of our proposed GLCC over competitive baselines.

Downsampling produces coarsened, multi-resolution representations of data and it is used, for example, to produce lossy compression and visualization of large images, reduce computational costs, and boost deep neural representation learning. Unfortunately, due to their lack of a regular structure, there is still no consensus on how downsampling should apply to graphs and linked data. Indeed reductions in graph data are still needed for the goals described above, but reduction mechanisms do not have the same focus on preserving topological structures and properties, while allowing for resolution-tuning, as is the case in regular data downsampling. In this paper, we take a step in this direction, introducing a unifying interpretation of downsampling in regular and graph data. In particular, we define a graph coarsening mechanism which is a graph-structured counterpart of controllable equispaced coarsening mechanisms in regular data. We prove theoretical guarantees for distortion bounds on path lengths, as well as the ability to preserve key topological properties in the coarsened graphs. We leverage these concepts to define a graph pooling mechanism that we empirically assess in graph classification tasks, providing a greedy algorithm that allows efficient parallel implementation on GPUs, and showing that it compares favorably against pooling methods in literature.

The objective functions used in spectral clustering are usually composed of two terms: i) a term that minimizes the local quadratic variation of the cluster assignments on the graph and; ii) a term that balances the clustering partition and helps avoiding degenerate solutions. This paper shows that a graph neural network, equipped with suitable message passing layers, can generate good cluster assignments by optimizing only a balancing term. Results on attributed graph datasets show the effectiveness of the proposed approach in terms of clustering performance and computation time.

Value iteration (VI) is a foundational dynamic programming method, important for learning and planning in optimal control and reinforcement learning. VI proceeds in batches, where the update to the value of each state must be completed before the next batch of updates can begin. Completing a single batch is prohibitively expensive if the state space is large, rendering VI impractical for many applications. Asynchronous VI helps to address the large state space problem by updating one state at a time, in-place and in an arbitrary order. However, Asynchronous VI still requires a maximization over the entire action space, making it impractical for domains with large action space. To address this issue, we propose doubly-asynchronous value iteration (DAVI), a new algorithm that generalizes the idea of asynchrony from states to states and actions. More concretely, DAVI maximizes over a sampled subset of actions that can be of any user-defined size. This simple approach of using sampling to reduce computation maintains similarly appealing theoretical properties to VI without the need to wait for a full sweep through the entire action space in each update. In this paper, we show DAVI converges to the optimal value function with probability one, converges at a near-geometric rate with probability 1-delta, and returns a near-optimal policy in computation time that nearly matches a previously established bound for VI. We also empirically demonstrate DAVI's effectiveness in several experiments.

The framework of optimal transport has been leveraged to extend the notion of rank to the multivariate setting while preserving desirable properties of the resulting goodness-of-fit (GoF) statistics. In particular, the rank energy (RE) and rank maximum mean discrepancy (RMMD) are distribution-free under the null, exhibit high power in statistical testing, and are robust to outliers. In this paper, we point to and alleviate some of the practical shortcomings of these proposed GoF statistics, namely their high computational cost, high statistical sample complexity, and lack of differentiability with respect to the data. We show that all these practically important issues are addressed by considering entropy-regularized optimal transport maps in place of the rank map, which we refer to as the soft rank. We consequently propose two new statistics, the soft rank energy (sRE) and soft rank maximum mean discrepancy (sRMMD), which exhibit several desirable properties. Given $n$ sample data points, we provide non-asymptotic convergence rates for the sample estimate of the entropic transport map to its population version that are essentially of the order $n^{-1/2}$ when the starting measure is subgaussian and the target measure has compact support. This result is novel compared to existing results which achieve a rate of $n^{-1}$ but crucially rely on both measures having compact support. We leverage this result to demonstrate fast convergence of sample sRE and sRMMD to their population version making them useful for high-dimensional GoF testing. Our statistics are differentiable and amenable to popular machine learning frameworks that rely on gradient methods. We leverage these properties towards showcasing the utility of the proposed statistics for generative modeling on two important problems: image generation and generating valid knockoffs for controlled feature selection.

Recent self-supervised advances in medical computer vision exploit global and local anatomical self-similarity for pretraining prior to downstream tasks such as segmentation. However, current methods assume i.i.d. image acquisition, which is invalid in clinical study designs where follow-up longitudinal scans track subject-specific temporal changes. Further, existing self-supervised methods for medically-relevant image-to-image architectures exploit only spatial or temporal self-similarity and only do so via a loss applied at a single image-scale, with naive multi-scale spatiotemporal extensions collapsing to degenerate solutions. To these ends, this paper makes two contributions: (1) It presents a local and multi-scale spatiotemporal representation learning method for image-to-image architectures trained on longitudinal images. It exploits the spatiotemporal self-similarity of learned multi-scale intra-subject features for pretraining and develops several feature-wise regularizations that avoid collapsed identity representations; (2) During finetuning, it proposes a surprisingly simple self-supervised segmentation consistency regularization to exploit intra-subject correlation. Benchmarked in the one-shot segmentation setting, the proposed framework outperforms both well-tuned randomly-initialized baselines and current self-supervised techniques designed for both i.i.d. and longitudinal datasets. These improvements are demonstrated across both longitudinal neurodegenerative adult MRI and developing infant brain MRI and yield both higher performance and longitudinal consistency.

A growing body of research in continual learning focuses on the catastrophic forgetting problem. While many attempts have been made to alleviate this problem, the majority of the methods assume a single model in the continual learning setup. In this work, we question this assumption and show that employing ensemble models can be a simple yet effective method to improve continual performance. However, ensembles' training and inference costs can increase significantly as the number of models grows. Motivated by this limitation, we study different ensemble models to understand their benefits and drawbacks in continual learning scenarios. Finally, to overcome the high compute cost of ensembles, we leverage recent advances in neural network subspace to propose a computationally cheap algorithm with similar runtime to a single model yet enjoying the performance benefits of ensembles.

Knowledge distillation facilitates the training of a compact student network by using a deep teacher one. While this has achieved great success in many tasks, it remains completely unstudied for image-based 6D object pose estimation. In this work, we introduce the first knowledge distillation method driven by the 6D pose estimation task. To this end, we observe that most modern 6D pose estimation frameworks output local predictions, such as sparse 2D keypoints or dense representations, and that the compact student network typically struggles to predict such local quantities precisely. Therefore, instead of imposing prediction-to-prediction supervision from the teacher to the student, we propose to distill the teacher's \emph{distribution} of local predictions into the student network, facilitating its training. Our experiments on several benchmarks show that our distillation method yields state-of-the-art results with different compact student models and for both keypoint-based and dense prediction-based architectures.

Hitherto statistical type inference systems rely thoroughly on supervised learning approaches, which require laborious manual effort to collect and label large amounts of data. Most Turing-complete imperative languages share similar control- and data-flow structures, which make it possible to transfer knowledge learned from one language to another. In this paper, we propose a cross-lingual transfer learning framework, PLATO, for statistical type inference, which allows us to leverage prior knowledge learned from the labeled dataset of one language and transfer it to the others, e.g., Python to JavaScript, Java to JavaScript, etc. PLATO is powered by a novel kernelized attention mechanism to constrain the attention scope of the backbone Transformer model such that model is forced to base its prediction on commonly shared features among languages. In addition, we propose the syntax enhancement that augments the learning on the feature overlap among language domains. Furthermore, PLATO can also be used to improve the performance of the conventional supervised-based type inference by introducing cross-language augmentation, which enables the model to learn more general features across multiple languages. We evaluated PLATO under two settings: 1) under the cross-domain scenario that the target language data is not labeled or labeled partially, the results show that PLATO outperforms the state-of-the-art domain transfer techniques by a large margin, e.g., it improves the Python to TypeScript baseline by +14.6%@EM, +18.6%@weighted-F1, and 2) under the conventional monolingual supervised scenario, PLATO improves the Python baseline by +4.10%@EM, +1.90%@weighted-F1 with the introduction of the cross-lingual augmentation.

In the training of over-parameterized model functions via gradient descent, sometimes the parameters do not change significantly and remain close to their initial values. This phenomenon is called lazy training, and motivates consideration of the linear approximation of the model function around the initial parameters. In the lazy regime, this linear approximation imitates the behavior of the parameterized function whose associated kernel, called the tangent kernel, specifies the training performance of the model. Lazy training is known to occur in the case of (classical) neural networks with large widths. In this paper, we show that the training of geometrically local parameterized quantum circuits enters the lazy regime for large numbers of qubits. More precisely, we prove bounds on the rate of changes of the parameters of such a geometrically local parameterized quantum circuit in the training process, and on the precision of the linear approximation of the associated quantum model function; both of these bounds tend to zero as the number of qubits grows. We support our analytic results with numerical simulations.

In visual navigation, one powerful paradigm is to predict actions from observations directly. Training such an end-to-end system allows representations that are useful for downstream tasks to emerge automatically. However, the lack of inductive bias makes this system data-hungry. We hypothesize a sufficient representation of the current view and the goal view for a navigation policy can be learned by predicting the location and size of a crop of the current view that corresponds to the goal. We further show that training such random crop prediction in a self-supervised fashion purely on synthetic noise images transfers well to natural home images. The learned representation can then be bootstrapped to learn a navigation policy efficiently with little interaction data. The code is available at https://yanweiw.github.io/noise2ptz/

In this work, we consider the task of improving the accuracy of dynamic models for model predictive control (MPC) in an online setting. Although prediction models can be learned and applied to model-based controllers, these models are often learned offline. In this offline setting, training data is first collected and a prediction model is learned through an elaborated training procedure. However, since the model is learned offline, it does not adapt to disturbances or model errors observed during deployment. To improve the adaptiveness of the model and the controller, we propose an online dynamics learning framework that continually improves the accuracy of the dynamic model during deployment. We adopt knowledge-based neural ordinary differential equations (KNODE) as the dynamic models, and use techniques inspired by transfer learning to continually improve the model accuracy. We demonstrate the efficacy of our framework with a quadrotor, and verify the framework in both simulations and physical experiments. Results show that our approach can account for disturbances that are possibly time-varying, while maintaining good trajectory tracking performance.

Neural networks with random weights appear in a variety of machine learning applications, most prominently as the initialization of many deep learning algorithms and as a computationally cheap alternative to fully learned neural networks. In the present article, we enhance the theoretical understanding of random neural networks by addressing the following data separation problem: under what conditions can a random neural network make two classes $\mathcal{X}^-, \mathcal{X}^+ \subset \mathbb{R}^d$ (with positive distance) linearly separable? We show that a sufficiently large two-layer ReLU-network with standard Gaussian weights and uniformly distributed biases can solve this problem with high probability. Crucially, the number of required neurons is explicitly linked to geometric properties of the underlying sets $\mathcal{X}^-, \mathcal{X}^+$ and their mutual arrangement. This instance-specific viewpoint allows us to overcome the usual curse of dimensionality (exponential width of the layers) in non-pathological situations where the data carries low-complexity structure. We quantify the relevant structure of the data in terms of a novel notion of mutual complexity (based on a localized version of Gaussian mean width), which leads to sound and informative separation guarantees. We connect our result with related lines of work on approximation, memorization, and generalization.

We investigate properties of goodness-of-fit tests based on the Kernel Stein Discrepancy (KSD). We introduce a strategy to construct a test, called KSDAgg, which aggregates multiple tests with different kernels. KSDAgg avoids splitting the data to perform kernel selection (which leads to a loss in test power), and rather maximises the test power over a collection of kernels. We provide non-asymptotic guarantees on the power of KSDAgg: we show it achieves the smallest uniform separation rate of the collection, up to a logarithmic term. For compactly supported densities with bounded model score function, we derive the rate for KSDAgg over restricted Sobolev balls; this rate corresponds to the minimax optimal rate over unrestricted Sobolev balls, up to an iterated logarithmic term. KSDAgg can be computed exactly in practice as it relies either on a parametric bootstrap or on a wild bootstrap to estimate the quantiles and the level corrections. In particular, for the crucial choice of bandwidth of a fixed kernel, it avoids resorting to arbitrary heuristics (such as median or standard deviation) or to data splitting. We find on both synthetic and real-world data that KSDAgg outperforms other state-of-the-art quadratic-time adaptive KSD-based goodness-of-fit testing procedures.

The use of machine learning to build subgrid parametrizations for climate models is receiving growing attention. State-of-the-art strategies address the problem as a supervised learning task and optimize algorithms that predict subgrid fluxes based on information from coarse resolution models. In practice, training data are generated from higher resolution numerical simulations transformed in order to mimic coarse resolution simulations. By essence, these strategies optimize subgrid parametrizations to meet so-called $\textit{a priori}$ criteria. But the actual purpose of a subgrid parametrization is to obtain good performance in terms of $\textit{a posteriori}$ metrics which imply computing entire model trajectories. In this paper, we focus on the representation of energy backscatter in two dimensional quasi-geostrophic turbulence and compare parametrizations obtained with different learning strategies at fixed computational complexity. We show that strategies based on $\textit{a priori}$ criteria yield parametrizations that tend to be unstable in direct simulations and describe how subgrid parametrizations can alternatively be trained end-to-end in order to meet $\textit{a posteriori}$ criteria. We illustrate that end-to-end learning strategies yield parametrizations that outperform known empirical and data-driven schemes in terms of performance, stability and ability to apply to different flow configurations. These results support the relevance of differentiable programming paradigms for climate models in the future.

Multiple methods of finding the vertices belonging to a planted dense subgraph in a random dense $G(n, p)$ graph have been proposed, with an emphasis on planted cliques. Such methods can identify the planted subgraph in polynomial time, but are all limited to several subgraph structures. Here, we present PYGON, a graph neural network-based algorithm, which is insensitive to the structure of the planted subgraph. This is the first algorithm that uses advanced learning tools for recovering dense subgraphs. We show that PYGON can recover cliques of sizes $\Theta\left(\sqrt{n}\right)$, where $n$ is the size of the background graph, comparable with the state of the art. We also show that the same algorithm can recover multiple other planted subgraphs of size $\Theta\left(\sqrt{n}\right)$, in both directed and undirected graphs. We suggest a conjecture that no polynomial time PAC-learning algorithm can detect planted dense subgraphs with size smaller than $O\left(\sqrt{n}\right)$, even if in principle one could find dense subgraphs of logarithmic size.

In astronomical surveys, such as the Zwicky Transient Facility, supernovae (SNe) are relatively uncommon objects compared to other classes of variable events. Along with this scarcity, the processing of multi-band light-curves is a challenging task due to the highly irregular cadence, long time gaps, missing-values, few observations, etc. These issues are particularly detrimental to the analysis of transient events: SN-like light-curves. We offer three main contributions: 1) Based on temporal modulation and attention mechanisms, we propose a Deep attention model (TimeModAttn) to classify multi-band light-curves of different SN types, avoiding photometric or hand-crafted feature computations, missing-value assumptions, and explicit imputation/interpolation methods. 2) We propose a model for the synthetic generation of SN multi-band light-curves based on the Supernova Parametric Model, allowing us to increase the number of samples and the diversity of cadence. Thus, the TimeModAttn model is first pre-trained using synthetic light-curves. Then, a fine-tuning process is performed. The TimeModAttn model outperformed other Deep Learning models, based on Recurrent Neural Networks, in two scenarios: late-classification and early-classification. Also, the TimeModAttn model outperformed a Balanced Random Forest (BRF) classifier (trained with real data), increasing the balanced-$F_1$score from $\approx.525$ to $\approx.596$. When training the BRF with synthetic data, this model achieved similar performance to the TimeModAttn model proposed while still maintaining extra advantages. 3) We conducted interpretability experiments. High attention scores were obtained for observations earlier than and close to the SN brightness peaks. This also correlated with an early highly variability of the learned temporal modulation.

Recently, methods such as Decision Transformer that reduce reinforcement learning to a prediction task and solve it via supervised learning (RvS) have become popular due to their simplicity, robustness to hyperparameters, and strong overall performance on offline RL tasks. However, simply conditioning a probabilistic model on a desired return and taking the predicted action can fail dramatically in stochastic environments since trajectories that result in a return may have only achieved that return due to luck. In this work, we describe the limitations of RvS approaches in stochastic environments and propose a solution. Rather than simply conditioning on the return of a single trajectory as is standard practice, our proposed method, ESPER, learns to cluster trajectories and conditions on average cluster returns, which are independent from environment stochasticity. Doing so allows ESPER to achieve strong alignment between target return and expected performance in real environments. We demonstrate this in several challenging stochastic offline-RL tasks including the challenging puzzle game 2048, and Connect Four playing against a stochastic opponent. In all tested domains, ESPER achieves significantly better alignment between the target return and achieved return than simply conditioning on returns. ESPER also achieves higher maximum performance than even the value-based baselines.

We consider minimizing a smooth and strongly convex objective function using a stochastic Newton method. At each iteration, the algorithm is given an oracle access to a stochastic estimate of the Hessian matrix. The oracle model includes popular algorithms such as Subsampled Newton and Newton Sketch. Despite using second-order information, these existing methods do not exhibit superlinear convergence, unless the stochastic noise is gradually reduced to zero during the iteration, which would lead to a computational blow-up in the per-iteration cost. We propose to address this limitation with Hessian averaging: instead of using the most recent Hessian estimate, our algorithm maintains an average of all the past estimates. This reduces the stochastic noise while avoiding the computational blow-up. We show that this scheme exhibits local $Q$-superlinear convergence with a non-asymptotic rate of $(\Upsilon\sqrt{\log (t)/t}\,)^{t}$, where $\Upsilon$ is proportional to the level of stochastic noise in the Hessian oracle. A potential drawback of this (uniform averaging) approach is that the averaged estimates contain Hessian information from the global phase of the method, i.e., before the iterates converge to a local neighborhood. This leads to a distortion that may substantially delay the superlinear convergence until long after the local neighborhood is reached. To address this drawback, we study a number of weighted averaging schemes that assign larger weights to recent Hessians, so that the superlinear convergence arises sooner, albeit with a slightly slower rate. Remarkably, we show that there exists a universal weighted averaging scheme that transitions to local convergence at an optimal stage, and still exhibits a superlinear convergence rate nearly (up to a logarithmic factor) matching that of uniform Hessian averaging.

Algorithms designed for single-agent reinforcement learning (RL) generally fail to converge to equilibria in two-player zero-sum (2p0s) games. On the other hand, game-theoretic algorithms for approximating Nash and regularized equilibria in 2p0s games are not typically competitive for RL and can be difficult to scale. As a result, algorithms for these two cases are generally developed and evaluated separately. In this work, we show that a single algorithm can produce strong results in both settings, despite their fundamental differences. This algorithm, which we call magnet mirror descent (MMD), is a simple extension to mirror descent and a special case of a non-Euclidean proximal gradient algorithm. From a theoretical standpoint, we prove a novel linear convergence for this non-Euclidean proximal gradient algorithm for a class of variational inequality problems. It follows from this result that MMD converges linearly to quantal response equilibria (i.e., entropy regularized Nash equilibria) in extensive-form games; this is the first time linear convergence has been proven for a first order solver. Moreover, applied as a tabular Nash equilibrium solver via self-play, we show empirically that MMD produces results competitive with CFR; this is the first time that a standard RL algorithm has done so. Furthermore, for single-agent deep RL, on a small collection of Atari and Mujoco tasks, we show that MMD can produce results competitive with those of PPO. Lastly, for multi-agent deep RL, we show MMD can outperform NFSP in 3x3 Abrupt Dark Hex.

Over-parameterized residual networks (ResNets) are amongst the most successful convolutional neural architectures for image processing. Here we study their properties through their Gaussian Process and Neural Tangent kernels. We derive explicit formulas for these kernels, analyze their spectra, and provide bounds on their implied condition numbers. Our results indicate that (1) with ReLU activation, the eigenvalues of these residual kernels decay polynomially at a similar rate compared to the same kernels when skip connections are not used, thus maintaining a similar frequency bias; (2) however, residual kernels are more locally biased. Our analysis further shows that the matrices obtained by these residual kernels yield favorable condition numbers at finite depths than those obtained without the skip connections, enabling therefore faster convergence of training with gradient descent.

Artificial neural networks for motor control usually adopt generic architectures like fully connected MLPs. While general, these tabula rasa architectures rely on large amounts of experience to learn, are not easily transferable to new bodies, and have internal dynamics that are difficult to interpret. In nature, animals are born with highly structured connectivity in their nervous systems shaped by evolution; this innate circuitry acts synergistically with learning mechanisms to provide inductive biases that enable most animals to function well soon after birth and learn efficiently. Convolutional networks inspired by visual circuitry have encoded useful biases for vision. However, it is unknown the extent to which ANN architectures inspired by neural circuitry can yield useful biases for other AI domains. In this work, we ask what advantages biologically inspired ANN architecture can provide in the domain of motor control. Specifically, we translate C. elegans locomotion circuits into an ANN model controlling a simulated Swimmer agent. On a locomotion task, our architecture achieves good initial performance and asymptotic performance comparable with MLPs, while dramatically improving data efficiency and requiring orders of magnitude fewer parameters. Our architecture is interpretable and transfers to new body designs. An ablation analysis shows that constrained excitation/inhibition is crucial for learning, while weight initialization contributes to good initial performance. Our work demonstrates several advantages of biologically inspired ANN architecture and encourages future work in more complex embodied control.

It has been a long-standing dream to design artificial agents that explore their environment efficiently via intrinsic motivation, similar to how children perform curious free play. Despite recent advances in intrinsically motivated reinforcement learning (RL), sample-efficient exploration in object manipulation scenarios remains a significant challenge as most of the relevant information lies in the sparse agent-object and object-object interactions. In this paper, we propose to use structured world models to incorporate relational inductive biases in the control loop to achieve sample-efficient and interaction-rich exploration in compositional multi-object environments. By planning for future novelty inside structured world models, our method generates free-play behavior that starts to interact with objects early on and develops more complex behavior over time. Instead of using models only to compute intrinsic rewards, as commonly done, our method showcases that the self-reinforcing cycle between good models and good exploration also opens up another avenue: zero-shot generalization to downstream tasks via model-based planning. After the entirely intrinsic task-agnostic exploration phase, our method solves challenging downstream tasks such as stacking, flipping, pick & place, and throwing that generalizes to unseen numbers and arrangements of objects without any additional training.

We consider the problem of learning the energy disaggregation signals for residential load data. Such task is referred as non-intrusive load monitoring (NILM), and in order to find individual devices' power consumption profiles based on aggregated meter measurements, a machine learning model is usually trained based on large amount of training data coming from a number of residential homes. Yet collecting such residential load datasets require both huge efforts and customers' approval on sharing metering data, while load data coming from different regions or electricity users may exhibit heterogeneous usage patterns. Both practical concerns make training a single, centralized NILM model challenging. In this paper, we propose a decentralized and task-adaptive learning scheme for NILM tasks, where nested meta learning and federated learning steps are designed for learning task-specific models collectively. Simulation results on benchmark dataset validate proposed algorithm's performance on efficiently inferring appliance-level consumption for a variety of homes and appliances.

Models notoriously suffer from dataset biases which are detrimental to robustness and generalization. The identify-emphasize paradigm shows a promising effect in dealing with unknown biases. However, we find that it is still plagued by two challenges: A, the quality of the identified bias-conflicting samples is far from satisfactory; B, the emphasizing strategies just yield suboptimal performance. In this work, for challenge A, we propose an effective bias-conflicting scoring method to boost the identification accuracy with two practical strategies -- peer-picking and epoch-ensemble. For challenge B, we point out that the gradient contribution statistics can be a reliable indicator to inspect whether the optimization is dominated by bias-aligned samples. Then, we propose gradient alignment, which employs gradient statistics to balance the contributions of the mined bias-aligned and bias-conflicting samples dynamically throughout the learning process, forcing models to leverage intrinsic features to make fair decisions. Experiments are conducted on multiple datasets in various settings, demonstrating that the proposed solution can alleviate the impact of unknown biases and achieve state-of-the-art performance.

With deep learning applications becoming more practical, practitioners are inevitably faced with datasets corrupted by a variety of noise such as measurement errors, mislabeling and estimated surrogate inputs/outputs, which can have negative impacts on the optimization results. As a safety net, it is natural to improve the robustness to noise of the optimization algorithm which updates the network parameters in the final process of learning. Previous works revealed that the first momentum used in Adam-like stochastic gradient descent optimizers can be modified based on the Student's t-distribution to produce updates robust to noise. In this paper, we propose AdaTerm which derives not only the first momentum but also all of the involved statistics based on the Student's t-distribution, providing for the first time a unified treatment of the optimization process under the t-distribution statistical model. When the computed gradients statistically appear to be aberrant, AdaTerm excludes them from the update and reinforce its robustness for subsequent updates; otherwise, it normally updates the network parameters and relaxes its robustness for the following updates. With this noise-adaptive behavior, AdaTerm's excellent learning performance was confirmed via typical optimization problems with several cases where the noise ratio is different and/or unknown. In addition, we proved a new general trick for deriving a theoretical regret bound without AMSGrad.

We develop a rigorous mathematical analysis of zero-shot learning with attributes. In this setting, the goal is to label novel classes with no training data, only detectors for attributes and a description of how those attributes are correlated with the target classes, called the class-attribute matrix. We develop the first non-trivial lower bound on the worst-case error of the best map from attributes to classes for this setting, even with perfect attribute detectors. The lower bound characterizes the theoretical intrinsic difficulty of the zero-shot problem based on the available information -- the class-attribute matrix -- and the bound is practically computable from it. Our lower bound is tight, as we show that we can always find a randomized map from attributes to classes whose expected error is upper bounded by the value of the lower bound. We show that our analysis can be predictive of how standard zero-shot methods behave in practice, including which classes will likely be confused with others.

Developing new drugs for target diseases is a time-consuming and expensive task, drug repurposing has become a popular topic in the drug development field. As much health claim data become available, many studies have been conducted on the data. The real-world data is noisy, sparse, and has many confounding factors. In addition, many studies have shown that drugs effects are heterogeneous among the population. Lots of advanced machine learning models about estimating heterogeneous treatment effects (HTE) have emerged in recent years, and have been applied to in econometrics and machine learning communities. These studies acknowledge medicine and drug development as the main application area, but there has been limited translational research from the HTE methodology to drug development. We aim to introduce the HTE methodology to the healthcare area and provide feasibility consideration when translating the methodology with benchmark experiments on healthcare administrative claim data. Also, we want to use benchmark experiments to show how to interpret and evaluate the model when it is applied to healthcare research. By introducing the recent HTE techniques to a broad readership in biomedical informatics communities, we expect to promote the wide adoption of causal inference using machine learning. We also expect to provide the feasibility of HTE for personalized drug effectiveness.

Despite technological and medical advances, the detection, interpretation, and treatment of cancer based on imaging data continue to pose significant challenges. These include inter-observer variability, class imbalance, dataset shifts, inter- and intra-tumour heterogeneity, malignancy determination, and treatment effect uncertainty. Given the recent advancements in Generative Adversarial Networks (GANs), data synthesis, and adversarial training, we assess the potential of these technologies to address a number of key challenges of cancer imaging. We categorise these challenges into (a) data scarcity and imbalance, (b) data access and privacy, (c) data annotation and segmentation, (d) cancer detection and diagnosis, and (e) tumour profiling, treatment planning and monitoring. Based on our analysis of 164 publications that apply adversarial training techniques in the context of cancer imaging, we highlight multiple underexplored solutions with research potential. We further contribute the Synthesis Study Trustworthiness Test (SynTRUST), a meta-analysis framework for assessing the validation rigour of medical image synthesis studies. SynTRUST is based on 26 concrete measures of thoroughness, reproducibility, usefulness, scalability, and tenability. Based on SynTRUST, we analyse 16 of the most promising cancer imaging challenge solutions and observe a high validation rigour in general, but also several desirable improvements. With this work, we strive to bridge the gap between the needs of the clinical cancer imaging community and the current and prospective research on data synthesis and adversarial networks in the artificial intelligence community.

Fully Connected Neural Network (FCNN) is a class of Artificial Neural Networks widely used in computer science and engineering, whereas the training process can take a long time with large datasets in existing many-core systems. Optical Network-on-Chip (ONoC), an emerging chip-scale optical interconnection technology, has great potential to accelerate the training of FCNN with low transmission delay, low power consumption, and high throughput. However, existing methods based on Electrical Network-on-Chip (ENoC) cannot fit in ONoC because of the unique properties of ONoC. In this paper, we propose a fine-grained parallel computing model for accelerating FCNN training on ONoC and derive the optimal number of cores for each execution stage with the objective of minimizing the total amount of time to complete one epoch of FCNN training. To allocate the optimal number of cores for each execution stage, we present three mapping strategies and compare their advantages and disadvantages in terms of hotspot level, memory requirement, and state transitions. Simulation results show that the average prediction error for the optimal number of cores in NN benchmarks is within 2.3%. We further carry out extensive simulations which demonstrate that FCNN training time can be reduced by 22.28% and 4.91% on average using our proposed scheme, compared with traditional parallel computing methods that either allocate a fixed number of cores or allocate as many cores as possible, respectively. Compared with ENoC, simulation results show that under batch sizes of 64 and 128, on average ONoC can achieve 21.02% and 12.95% on reducing training time with 47.85% and 39.27% on saving energy, respectively.

Over the last years, robotic cloth manipulation has gained relevance within the research community. While significant advances have been made in robotic manipulation of rigid objects, the manipulation of non-rigid objects such as cloth garments is still a challenging problem. The uncertainty on how cloth behaves often requires the use of model-based approaches. However, cloth models have a very high dimensionality. Therefore, it is difficult to find a middle point between providing a manipulator with a dynamics model of cloth and working with a state space of tractable dimensionality. For this reason, most cloth manipulation approaches in literature perform static or quasi-static manipulation. In this paper, we propose a variation of Gaussian Process Dynamical Models (GPDMs) to model cloth dynamics in a low-dimensional manifold. GPDMs project a high-dimensional state space into a smaller dimension latent space which is capable of keeping the dynamic properties. Using such approach, we add control variables to the original formulation. In this way, it is possible to take into account the robot commands exerted on the cloth dynamics. We call this new version Controlled Gaussian Process Dynamical Model (CGPDM). Moreover, we propose an alternative parametric structure for the model, that is richer than the one employed in previous GPDM realizations. The modeling capacity of our proposal has been tested in both a simulated and a real scenario, where CGPDM proved to be capable of generalizing over a wide range of movements and correctly predicting the cloth motions obtained by previously unseen sequences of control actions.

Heterogeneous information networks (HINs) are widely employed for describing real-world data with intricate entities and relationships. To automatically utilize their semantic information, graph neural architecture search has recently been developed on various tasks of HINs. Existing works, on the other hand, show weaknesses in instability and inflexibility. To address these issues, we propose a novel method called Partial Message Meta Multigraph search (PMMM) to automatically optimize the neural architecture design on HINs. Specifically, to learn how graph neural networks (GNNs) propagate messages along various types of edges, PMMM adopts an efficient differentiable framework to search for a meaningful meta multigraph, which can capture more flexible and complex semantic relations than a meta graph. The differentiable search typically suffers from performance instability, so we further propose a stable algorithm called partial message search to ensure that the searched meta multigraph consistently surpasses the manually designed meta-structures, i.e., meta-paths. Extensive experiments on six benchmark datasets over two representative tasks, including node classification and recommendation, demonstrate the effectiveness of the proposed method. Our approach outperforms the state-of-the-art heterogeneous GNNs, finds out meaningful meta multigraphs, and is significantly more stable.

Federated Learning is a distributed machine learning framework designed for data privacy preservation i.e., local data remain private throughout the entire training and testing procedure. Federated Learning is gaining popularity because it allows one to use machine learning techniques while preserving privacy. However, it inherits the vulnerabilities and susceptibilities raised in deep learning techniques. For instance, Federated Learning is particularly vulnerable to data poisoning attacks that may deteriorate its performance and integrity due to its distributed nature and inaccessibility to the raw data. In addition, it is extremely difficult to correctly identify malicious clients due to the non-Independently and/or Identically Distributed (non-IID) data. The real-world data can be complex and diverse, making them hardly distinguishable from the malicious data without direct access to the raw data. Prior research has focused on detecting malicious clients while treating only the clients having IID data as benign. In this study, we propose a method that detects and classifies anomalous clients from benign clients when benign ones have non-IID data. Our proposed method leverages feature dimension reduction, dynamic clustering, and cosine similarity-based clipping. The experimental results validates that our proposed method not only classifies the malicious clients but also alleviates their negative influences from the entire procedure. Our findings may be used in future studies to effectively eliminate anomalous clients when building a model with diverse data.

Physics-Informed Neural Networks (PINN) are algorithms from deep learning leveraging physical laws by including partial differential equations together with a respective set of boundary and initial conditions as penalty terms into their loss function. In this work, we observe the significant role of correctly weighting the combination of multiple competitive loss functions for training PINNs effectively. To this end, we implement and evaluate different methods aiming at balancing the contributions of multiple terms of the PINNs loss function and their gradients. After reviewing of three existing loss scaling approaches (Learning Rate Annealing, GradNorm and SoftAdapt), we propose a novel self-adaptive loss balancing scheme for PINNs named \emph{ReLoBRaLo} (Relative Loss Balancing with Random Lookback). We extensively evaluate the performance of the aforementioned balancing schemes by solving both forward as well as inverse problems on three benchmark PDEs for PINNs: Burgers' equation, Kirchhoff's plate bending equation and Helmholtz's equation. The results show that ReLoBRaLo is able to consistently outperform the baseline of existing scaling methods in terms of accuracy, while also inducing significantly less computational overhead.

Modern large-scale deep learning workloads highlight the need for parallel execution across many devices in order to fit model data into hardware accelerator memories. In these settings, array redistribution may be required during a computation, but can also become a bottleneck if not done efficiently. In this paper we address the problem of redistributing multi-dimensional array data in SPMD computations, the most prevalent form of parallelism in deep learning. We present a type-directed approach to synthesizing array redistributions as sequences of MPI-style collective operations. We prove formally that our synthesized redistributions are memory-efficient and perform no excessive data transfers. Array redistribution for SPMD computations using collective operations has also been implemented in the context of the XLA SPMD partitioner, a production-grade tool for partitioning programs across accelerator systems. We evaluate our approach against the XLA implementation and find that our approach delivers a geometric mean speedup of $1.22\times$, with maximum speedups as a high as $5.7\times$, while offering provable memory guarantees, making our system particularly appealing for large-scale models.

Many works in explainable AI have focused on explaining black-box classification models. Explaining deep reinforcement learning (RL) policies in a manner that could be understood by domain users has received much less attention. In this paper, we propose a novel perspective to understanding RL policies based on identifying important states from automatically learned meta-states. The key conceptual difference between our approach and many previous ones is that we form meta-states based on locality governed by the expert policy dynamics rather than based on similarity of actions, and that we do not assume any particular knowledge of the underlying topology of the state space. Theoretically, we show that our algorithm to find meta-states converges and the objective that selects important states from each meta-state is submodular leading to efficient high quality greedy selection. Experiments on four domains (four rooms, door-key, minipacman, and pong) and a carefully conducted user study illustrate that our perspective leads to better understanding of the policy. We conjecture that this is a result of our meta-states being more intuitive in that the corresponding important states are strong indicators of tractable intermediate goals that are easier for humans to interpret and follow.

Machine learning models are gaining increasing popularity in the domain of fluid dynamics for their potential to accelerate the production of high-fidelity computational fluid dynamics data. However, many recently proposed machine learning models for high-fidelity data reconstruction require low-fidelity data for model training. Such requirement restrains the application performance of these models, since their data reconstruction accuracy would drop significantly if the low-fidelity input data used in model test has a large deviation from the training data. To overcome this restraint, we propose a diffusion model which only uses high-fidelity data at training. With different configurations, our model is able to reconstruct high-fidelity data from either a regular low-fidelity sample or a sparsely measured sample, and is also able to gain an accuracy increase by using physics-informed conditioning information from a known partial differential equation when that is available. Experimental results demonstrate that our model can produce accurate reconstruction results for 2d turbulent flows based on different input sources without retraining.

Recent studies have shown that Deep Neural Networks (DNNs) are vulnerable to the backdoor attacks, which leads to malicious behaviors of DNNs when specific triggers are attached to the input images. It was further demonstrated that the infected DNNs possess a collection of channels, which are more sensitive to the backdoor triggers compared with normal channels. Pruning these channels was then shown to be effective in mitigating the backdoor behaviors. To locate those channels, it is natural to consider their Lipschitzness, which measures their sensitivity against worst-case perturbations on the inputs. In this work, we introduce a novel concept called Channel Lipschitz Constant (CLC), which is defined as the Lipschitz constant of the mapping from the input images to the output of each channel. Then we provide empirical evidences to show the strong correlation between an Upper bound of the CLC (UCLC) and the trigger-activated change on the channel activation. Since UCLC can be directly calculated from the weight matrices, we can detect the potential backdoor channels in a data-free manner, and do simple pruning on the infected DNN to repair the model. The proposed Channel Lipschitzness based Pruning (CLP) method is super fast, simple, data-free and robust to the choice of the pruning threshold. Extensive experiments are conducted to evaluate the efficiency and effectiveness of CLP, which achieves state-of-the-art results among the mainstream defense methods even without any data. Source codes are available at https://github.com/rkteddy/channel-Lipschitzness-based-pruning.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

The accurate characterization of the severity of the wildfire event strongly contributes to the characterization of the fuel conditions in fire-prone areas, and provides valuable information for disaster response. The aim of this study is to develop an autonomous system built on top of high-resolution multispectral satellite imagery, with an advanced deep learning method for detecting burned area change. This work proposes an initial exploration of using an unsupervised model for feature extraction in wildfire scenarios. It is based on the contrastive learning technique SimCLR, which is trained to minimize the cosine distance between augmentations of images. The distance between encoded images can also be used for change detection. We propose changes to this method that allows it to be used for unsupervised burned area detection and following downstream tasks. We show that our proposed method outperforms the tested baseline approaches.

We consider the convex quadratic optimization problem with indicator variables and arbitrary constraints on the indicators. We show that a convex hull description of the associated mixed-integer set in an extended space with a quadratic number of additional variables consists of a single positive semidefinite constraint (explicitly stated) and linear constraints. In particular, convexification of this class of problems reduces to describing a polyhedral set in an extended formulation. While the vertex representation of this polyhedral set is exponential and an explicit linear inequality description may not be readily available in general, we derive a compact mixed-integer linear formulation whose solutions coincide with the vertices of the polyhedral set. We also give descriptions in the original space of variables: we provide a description based on an infinite number of conic-quadratic inequalities, which are ``finitely generated." In particular, it is possible to characterize whether a given inequality is necessary to describe the convex hull. The new theory presented here unifies several previously established results, and paves the way toward utilizing polyhedral methods to analyze the convex hull of mixed-integer nonlinear sets.

Model agnostic feature attribution algorithms (such as SHAP and LIME) are ubiquitous techniques for explaining the decisions of complex classification models, such as deep neural networks. However, since complex classification models produce superior performance when trained on low-level (or encoded) features, in many cases, the explanations generated by these algorithms are neither interpretable nor usable by humans. Methods proposed in recent studies that support the generation of human-interpretable explanations are impractical, because they require a fully invertible transformation function that maps the model's input features to the human-interpretable features. In this work, we introduce Latent SHAP, a black-box feature attribution framework that provides human-interpretable explanations, without the requirement for a fully invertible transformation function. We demonstrate Latent SHAP's effectiveness using (1) a controlled experiment where invertible transformation functions are available, which enables robust quantitative evaluation of our method, and (2) celebrity attractiveness classification (using the CelebA dataset) where invertible transformation functions are not available, which enables thorough qualitative evaluation of our method.

Deep neural networks implement a sequence of layer-by-layer operations that are each relatively easy to understand, but the resulting overall computation is generally difficult to understand. We consider a simple hypothesis for interpreting the layer-by-layer construction of useful representations: perhaps the role of each layer is to reformat information to reduce the "distance" to the desired outputs. With this framework, the layer-wise computation implemented by a deep neural network can be viewed as a path through a high-dimensional representation space. We formalize this intuitive idea of a "path" by leveraging recent advances in *metric* representational similarity. We extend existing representational distance methods by computing geodesics, angles, and projections of representations, going beyond mere layer distances. We then demonstrate these tools by visualizing and comparing the paths taken by ResNet and VGG architectures on CIFAR-10. We conclude by sketching additional ways that this kind of representational geometry can be used to understand and interpret network training, and to describe novel kinds of similarities between different models.

We present a technique for neural network verification using mixed-integer programming (MIP) formulations. We derive a \emph{strong formulation} for each neuron in a network using piecewise linear activation functions. Additionally, as in general, these formulations may require an exponential number of inequalities, we also derive a separation procedure that runs in super-linear time in the input dimension. We first introduce and develop our technique on the class of \emph{staircase} functions, which generalizes the ReLU, binarized, and quantized activation functions. We then use results for staircase activation functions to obtain a separation method for general piecewise linear activation functions. Empirically, using our strong formulation and separation technique, we can reduce the computational time in exact verification settings based on MIP and improve the false negative rate for inexact verifiers relying on the relaxation of the MIP formulation.

Deep anomaly detection methods learn representations that separate between normal and anomalous images. Although self-supervised representation learning is commonly used, small dataset sizes limit its effectiveness. It was previously shown that utilizing external, generic datasets (e.g. ImageNet classification) can significantly improve anomaly detection performance. One approach is outlier exposure, which fails when the external datasets do not resemble the anomalies. We take the approach of transferring representations pre-trained on external datasets for anomaly detection. Anomaly detection performance can be significantly improved by fine-tuning the pre-trained representations on the normal training images. In this paper, we first demonstrate and analyze that contrastive learning, the most popular self-supervised learning paradigm cannot be naively applied to pre-trained features. The reason is that pre-trained feature initialization causes poor conditioning for standard contrastive objectives, resulting in bad optimization dynamics. Based on our analysis, we provide a modified contrastive objective, the Mean-Shifted Contrastive Loss. Our method is highly effective and achieves a new state-of-the-art anomaly detection performance including $98.6\%$ ROC-AUC on the CIFAR-10 dataset.

AI code-recommendation systems (CodeRec), such as Copilot, can assist programmers inside an IDE by suggesting and autocompleting arbitrary code; potentially improving their productivity. To understand how these AI improve programmers in a coding session, we need to understand how they affect programmers' behavior. To make progress, we studied GitHub Copilot, and developed CUPS -- a taxonomy of 12 programmer activities common to AI code completion systems. We then conducted a study with 21 programmers who completed coding tasks and used our labeling tool to retrospectively label their sessions with CUPS. We analyze over 3000 label instances, and visualize the results with timelines and state machines to profile programmer-CodeRec interaction. This reveals novel insights into the distribution and patterns of programmer behavior, as well as inefficiencies and time costs. Finally, we use these insights to inform future interventions to improve AI-assisted programming and human-AI interaction.

Recent advances in Deep Learning have greatly improved performance on various tasks such as object detection, image segmentation, sentiment analysis. The focus of most research directions up until very recently has been on beating state-of-the-art results. This has materialized in the utilization of bigger and bigger models and techniques which help the training procedure to extract more predictive power out of a given dataset. While this has lead to great results, many of which with real-world applications, other relevant aspects of deep learning have remained neglected and unknown. In this work, we will present several novel deep learning training techniques which, while capable of offering significant performance gains they also reveal several interesting analysis results regarding convergence speed, optimization landscape smoothness, and adversarial robustness. The methods presented in this work are the following: $\bullet$ Perfect Ordering Approximation; a generalized model agnostic curriculum learning approach. The results show the effectiveness of the technique for improving training time as well as offer some new insight into the training process of deep networks. $\bullet$ Cascading Sum Augmentation; an extension of mixup capable of utilizing more data points for linear interpolation by leveraging a smoother optimization landscape. This can be used for computer vision tasks in order to improve both prediction performance as well as improve passive model robustness.

Recent advances in adversarial machine learning have shown that defenses considered to be robust are actually susceptible to adversarial attacks which are specifically tailored to target their weaknesses. These defenses include Barrage of Random Transforms (BaRT), Friendly Adversarial Training (FAT), Trash is Treasure (TiT) and ensemble models made up of Vision Transformers (ViTs), Big Transfer models and Spiking Neural Networks (SNNs). A natural question arises: how can one best leverage a combination of adversarial defenses to thwart such attacks? In this paper, we provide a game-theoretic framework for ensemble adversarial attacks and defenses which answers this question. In addition to our framework we produce the first adversarial defense transferability study to further motivate a need for combinational defenses utilizing a diverse set of defense architectures. Our framework is called Game theoretic Mixed Experts (GaME) and is designed to find the Mixed-Nash strategy for a defender when facing an attacker employing compositional adversarial attacks. We show that this framework creates an ensemble of defenses with greater robustness than multiple state-of-the-art, single-model defenses in addition to combinational defenses with uniform probability distributions. Overall, our framework and analyses advance the field of adversarial machine learning by yielding new insights into compositional attack and defense formulations.

Knowledge distillation aims to transfer knowledge to the student model by utilizing the predictions/features of the teacher model, and feature-based distillation has recently shown its superiority over logit-based distillation. However, due to the cumbersome computation and storage of extra feature transformation, the training overhead of feature-based methods is much higher than that of logit-based distillation. In this work, we revisit the logit-based knowledge distillation, and observe that the existing logit-based distillation methods treat the prediction logits only in the instance level, while many other useful semantic information is overlooked. To address this issue, we propose a Class-aware Logit Knowledge Distillation (CLKD) method, that extents the logit distillation in both instance-level and class-level. CLKD enables the student model mimic higher semantic information from the teacher model, hence improving the distillation performance. We further introduce a novel loss called Class Correlation Loss to force the student learn the inherent class-level correlation of the teacher. Empirical comparisons demonstrate the superiority of the proposed method over several prevailing logit-based methods and feature-based methods, in which CLKD achieves compelling results on various visual classification tasks and outperforms the state-of-the-art baselines.

In node classification tasks, graph convolutional neural networks (GCNs) have demonstrated competitive performance over traditional methods on diverse graph data. However, it is known that the performance of GCNs degrades with increasing number of layers (oversmoothing problem) and recent studies have also shown that GCNs may perform worse in heterophilous graphs, where neighboring nodes tend to belong to different classes (heterophily problem). These two problems are usually viewed as unrelated, and thus are studied independently, often at the graph filter level from a spectral perspective. We are the first to take a unified perspective to jointly explain the oversmoothing and heterophily problems at the node level. Specifically, we profile the nodes via two quantitative metrics: the relative degree of a node (compared to its neighbors) and the node-level heterophily. Our theory shows that the interplay of these two profiling metrics defines three cases of node behaviors, which explain the oversmoothing and heterophily problems jointly and can predict the performance of GCNs. Based on insights from our theory, we show theoretically and empirically the effectiveness of two strategies: structure-based edge correction, which learns corrected edge weights from structural properties (i.e., degrees), and feature-based edge correction, which learns signed edge weights from node features. Compared to other approaches, which tend to handle well either heterophily or oversmoothing, we show that {our model, GGCN}, which incorporates the two strategies performs well in both problems.

Node classification is an important task to solve in graph-based learning. Even though a lot of work has been done in this field, imbalance is neglected. Real-world data is not perfect, and is imbalanced in representations most of the times. Apart from text and images, data can be represented using graphs, and thus addressing the imbalance in graphs has become of paramount importance. In the context of node classification, one class has less examples than others. Changing data composition is a popular way to address the imbalance in node classification. This is done by resampling the data to balance the dataset. However, that can sometimes lead to loss of information or add noise to the dataset. Therefore, in this work, we implicitly solve the problem by changing the model loss. Specifically, we study how attention networks can help tackle imbalance. Moreover, we observe that using a regularizer to assign larger weights to minority nodes helps to mitigate this imbalance. We achieve State of the Art results than the existing methods on several standard citation benchmark datasets.

A recent focal area in the space of graph neural networks (GNNs) is graph self-supervised learning (SSL), which aims to derive useful node representations without labeled data. Notably, many state-of-the-art graph SSL methods are contrastive methods, which use a combination of positive and negative samples to learn node representations. Owing to challenges in negative sampling (slowness and model sensitivity), recent literature introduced non-contrastive methods, which instead only use positive samples. Though such methods have shown promising performance in node-level tasks, their suitability for link prediction tasks, which are concerned with predicting link existence between pairs of nodes (and have broad applicability to recommendation systems contexts) is yet unexplored. In this work, we extensively evaluate the performance of existing non-contrastive methods for link prediction in both transductive and inductive settings. While most existing non-contrastive methods perform poorly overall, we find that, surprisingly, BGRL generally performs well in transductive settings. However, it performs poorly in the more realistic inductive settings where the model has to generalize to links to/from unseen nodes. We find that non-contrastive models tend to overfit to the training graph and use this analysis to propose T-BGRL, a novel non-contrastive framework that incorporates cheap corruptions to improve the generalization ability of the model. This simple modification strongly improves inductive performance in 5/6 of our datasets, with up to a 120% improvement in Hits@50--all with comparable speed to other non-contrastive baselines and up to 14x faster than the best-performing contrastive baseline. Our work imparts interesting findings about non-contrastive learning for link prediction and paves the way for future researchers to further expand upon this area.

Task learning in neural networks typically requires finding a globally optimal minimizer to a loss function objective. Conventional designs of swarm based optimization methods apply a fixed update rule, with possibly an adaptive step-size for gradient descent based optimization. While these methods gain huge success in solving different optimization problems, there are some cases where these schemes are either inefficient or suffering from local-minimum. We present a new particle-swarm-based framework utilizing Gaussian Process Regression to learn the underlying dynamical process of descent. The biggest advantage of this approach is greater exploration around the current state before deciding a descent direction. Empirical results show our approach can escape from the local minima compare with the widely-used state-of-the-art optimizers when solving non-convex optimization problems. We also test our approach under high-dimensional parameter space case, namely, image classification task.

We tackle the problem of target-free text-guided image manipulation, which requires one to modify the input reference image based on the given text instruction, while no ground truth target image is observed during training. To address this challenging task, we propose a Cyclic-Manipulation GAN (cManiGAN) in this paper, which is able to realize where and how to edit the image regions of interest. Specifically, the image editor in cManiGAN learns to identify and complete the input image, while cross-modal interpreter and reasoner are deployed to verify the semantic correctness of the output image based on the input instruction. While the former utilizes factual/counterfactual description learning for authenticating the image semantics, the latter predicts the "undo" instruction and provides pixel-level supervision for the training of cManiGAN. With such operational cycle-consistency, our cManiGAN can be trained in the above weakly supervised setting. We conduct extensive experiments on the datasets of CLEVR and COCO, and the effectiveness and generalizability of our proposed method can be successfully verified. Project page: https://sites.google.com/view/wancyuanfan/projects/cmanigan.

A robotic feeding system must be able to acquire a variety of foods. Prior bite acquisition works consider single-arm spoon scooping or fork skewering, which do not generalize to foods with complex geometries and deformabilities. For example, when acquiring a group of peas, skewering could smoosh the peas while scooping without a barrier could result in chasing the peas on the plate. In order to acquire foods with such diverse properties, we propose stabilizing food items during scooping using a second arm, for example, by pushing peas against the spoon with a flat surface to prevent dispersion. The added stabilizing arm can lead to new challenges. Critically, this arm should stabilize the food scene without interfering with the acquisition motion, which is especially difficult for easily breakable high-risk food items like tofu. These high-risk foods can break between the pusher and spoon during scooping, which can lead to food waste falling out of the spoon. We propose a general bimanual scooping primitive and an adaptive stabilization strategy that enables successful acquisition of a diverse set of food geometries and physical properties. Our approach, CARBS: Coordinated Acquisition with Reactive Bimanual Scooping, learns to stabilize without impeding task progress by identifying high-risk foods and robustly scooping them using closed-loop visual feedback. We find that CARBS is able to generalize across food shape, size, and deformability and is additionally able to manipulate multiple food items simultaneously. CARBS achieves 87.0% success on scooping rigid foods, which is 25.8% more successful than a single-arm baseline, and reduces food breakage by 16.2% compared to an analytical baseline. Videos can be found at https://sites.google.com/view/bimanualscoop-corl22/home .

Graph Neural Networks (GNNs) have emerged as the leading paradigm for solving graph analytical problems in various real-world applications. Nevertheless, GNNs could potentially render biased predictions towards certain demographic subgroups. Understanding how the bias in predictions arises is critical, as it guides the design of GNN debiasing mechanisms. However, most existing works overwhelmingly focus on GNN debiasing, but fall short on explaining how such bias is induced. In this paper, we study a novel problem of interpreting GNN unfairness through attributing it to the influence of training nodes. Specifically, we propose a novel strategy named Probabilistic Distribution Disparity (PDD) to measure the bias exhibited in GNNs, and develop an algorithm to efficiently estimate the influence of each training node on such bias. We verify the validity of PDD and the effectiveness of influence estimation through experiments on real-world datasets. Finally, we also demonstrate how the proposed framework could be used for debiasing GNNs. Open-source code can be found at https://github.com/yushundong/BIND.

Future surveys such as the Legacy Survey of Space and Time (LSST) of the Vera C. Rubin Observatory will observe an order of magnitude more astrophysical transient events than any previous survey before. With this deluge of photometric data, it will be impossible for all such events to be classified by humans alone. Recent efforts have sought to leverage machine learning methods to tackle the challenge of astronomical transient classification, with ever improving success. Transformers are a recently developed deep learning architecture, first proposed for natural language processing, that have shown a great deal of recent success. In this work we develop a new transformer architecture, which uses multi-head self attention at its core, for general multi-variate time-series data. Furthermore, the proposed time-series transformer architecture supports the inclusion of an arbitrary number of additional features, while also offering interpretability. We apply the time-series transformer to the task of photometric classification, minimising the reliance of expert domain knowledge for feature selection, while achieving results comparable to state-of-the-art photometric classification methods. We achieve a logarithmic-loss of 0.507 on imbalanced data in a representative setting using data from the Photometric LSST Astronomical Time-Series Classification Challenge (PLAsTiCC). Moreover, we achieve a micro-averaged receiver operating characteristic area under curve of 0.98 and micro-averaged precision-recall area under curve of 0.87.

Traffic forecasting as a canonical task of multivariate time series forecasting has been a significant research topic in AI community. To address the spatio-temporal heterogeneity and non-stationarity implied in the traffic stream, in this study, we propose Spatio-Temporal Meta-Graph Learning as a novel Graph Structure Learning mechanism on spatio-temporal data. Specifically, we implement this idea into Meta-Graph Convolutional Recurrent Network (MegaCRN) by plugging the Meta-Graph Learner powered by a Meta-Node Bank into GCRN encoder-decoder. We conduct a comprehensive evaluation on two benchmark datasets (METR-LA and PEMS-BAY) and a new large-scale traffic speed dataset in which traffic incident information is contained. Our model outperformed the state-of-the-arts to a large degree on all three datasets (over 27% MAE and 34% RMSE). Besides, through a series of qualitative evaluations, we demonstrate that our model can explicitly disentangle the road links and time slots with different patterns and be robustly adaptive to any anomalous traffic situations. Codes and datasets are available at https://github.com/deepkashiwa20/MegaCRN.

Graph self-supervised learning (SSL) has been vastly employed to learn representations from unlabeled graphs. Existing methods can be roughly divided into predictive learning and contrastive learning, where the latter one attracts more research attention with better empirical performance. We argue that, however, predictive models weaponed with powerful decoder could achieve comparable or even better representation power than contrastive models. In this work, we propose a Wiener Graph Deconvolutional Network (WGDN), an augmentation-adaptive decoder empowered by graph wiener filter to perform information reconstruction. Theoretical analysis proves the superior reconstruction ability of graph wiener filter. Extensive experimental results on various datasets demonstrate the effectiveness of our approach.

Continual Learning (CL) is the process of learning ceaselessly a sequence of tasks. Most existing CL methods deal with independent data (e.g., images and text) for which many benchmark frameworks and results under standard experimental settings are available. CL methods for graph data, however, are surprisingly underexplored because of (a) the lack of standard experimental settings, especially regarding how to deal with the dependency between instances, (b) the lack of benchmark datasets and scenarios, and (c) high complexity in implementation and evaluation due to the dependency. In this paper, regarding (a), we define four standard incremental settings (task-, class-, domain-, and time-incremental settings) for graph data, which are naturally applied to many node-, link-, and graph-level problems. Regarding (b), we provide 23 benchmark scenarios based on 14 real-world graphs. Regarding (c), we develop BeGin, an easy and fool-proof framework for graph CL. BeGin is easily extended since it is modularized with reusable modules for data processing, algorithm design, and evaluation. Especially, the evaluation module is completely separated from user code to eliminate potential mistakes in evaluation. Using all above, we report extensive benchmark results of seven graph CL methods. Compared to the latest benchmark for graph CL, using BeGin, we cover three times more combinations of incremental settings and levels of problems.

With the popularity of cryptocurrencies and the remarkable development of blockchain technology, decentralized applications emerged as a revolutionary force for the Internet. Meanwhile, decentralized applications have also attracted intense attention from the online gambling community, with more and more decentralized gambling platforms created through the help of smart contracts. Compared with conventional gambling platforms, decentralized gambling have transparent rules and a low participation threshold, attracting a substantial number of gamblers. In order to discover gambling behaviors and identify the contracts and addresses involved in gambling, we propose a tool termed ETHGamDet. The tool is able to automatically detect the smart contracts and addresses involved in gambling by scrutinizing the smart contract code and address transaction records. Interestingly, we present a novel LightGBM model with memory components, which possesses the ability to learn from its own misclassifications. As a side contribution, we construct and release a large-scale gambling dataset at https://github.com/AwesomeHuang/Bitcoin-Gambling-Dataset to facilitate future research in this field. Empirically, ETHGamDet achieves a F1-score of 0.72 and 0.89 in address classification and contract classification respectively, and offers novel and interesting insights.

Ordinal optimization (OO) is a widely-studied technique for optimizing discrete-event dynamic systems (DEDS). It evaluates the performance of the system designs in a finite set by sampling and aims to correctly make ordinal comparison of the designs. A well-known method in OO is the optimal computing budget allocation (OCBA). It builds the optimality conditions for the number of samples allocated to each design, and the sample allocation that satisfies the optimality conditions is shown to asymptotically maximize the probability of correct selection for the best design. In this paper, we investigate two popular OCBA algorithms. With known variances for samples of each design, we characterize their convergence rates with respect to different performance measures. We first demonstrate that the two OCBA algorithms achieve the optimal convergence rate under measures of probability of correct selection and expected opportunity cost. It fills the void of convergence analysis for OCBA algorithms. Next, we extend our analysis to the measure of cumulative regret, a main measure studied in the field of machine learning. We show that with minor modification, the two OCBA algorithms can reach the optimal convergence rate under cumulative regret. It indicates the potential of broader use of algorithms designed based on the OCBA optimality conditions.

Interval-censored data solely records the aggregated counts of events during specific time intervals - such as the number of patients admitted to the hospital or the volume of vehicles passing traffic loop detectors - and not the exact occurrence time of the events. It is currently not understood how to fit the Hawkes point processes to this kind of data. Its typical loss function (the point process log-likelihood) cannot be computed without exact event times. Furthermore, it does not have the independent increments property to use the Poisson likelihood. This work builds a novel point process, a set of tools, and approximations for fitting Hawkes processes within interval-censored data scenarios. First, we define the Mean Behavior Poisson process (MBPP), a novel Poisson process with a direct parameter correspondence to the popular self-exciting Hawkes process. We fit MBPP in the interval-censored setting using an interval-censored Poisson log-likelihood (IC-LL). We use the parameter equivalence to uncover the parameters of the associated Hawkes process. Second, we introduce two novel exogenous functions to distinguish the exogenous from the endogenous events. We propose the multi-impulse exogenous function - for when the exogenous events are observed as event time - and the latent homogeneous Poisson process exogenous function - for when the exogenous events are presented as interval-censored volumes. Third, we provide several approximation methods to estimate the intensity and compensator function of MBPP when no analytical solution exists. Fourth and finally, we connect the interval-censored loss of MBPP to a broader class of Bregman divergence-based functions. Using the connection, we show that the popularity estimation algorithm Hawkes Intensity Process (HIP) is a particular case of the MBPP. We verify our models through empirical testing on synthetic data and real-world data.

This review addresses the problem of learning abstract representations of the measurement data in the context of Deep Reinforcement Learning (DRL). While the data are often ambiguous, high-dimensional, and complex to interpret, many dynamical systems can be effectively described by a low-dimensional set of state variables. Discovering these state variables from the data is a crucial aspect for improving the data efficiency, robustness and generalization of DRL methods, tackling the \textit{curse of dimensionality}, and bringing interpretability and insights into black-box DRL. This review provides a comprehensive and complete overview of unsupervised representation learning in DRL by describing the main Deep Learning tools used for learning representations of the world, providing a systematic view of the method and principles, summarizing applications, benchmarks and evaluation strategies, and discussing open challenges and future directions.

The role of the attention mechanism in encoding linguistic knowledge has received special interest in NLP. However, the ability of the attention heads to judge the grammatical acceptability of a sentence has been underexplored. This paper approaches the paradigm of acceptability judgments with topological data analysis (TDA), showing that the geometric properties of the attention graph can be efficiently exploited for two standard practices in linguistics: binary judgments and linguistic minimal pairs. Topological features enhance the BERT-based acceptability classifier scores by $8$%-$24$% on CoLA in three languages (English, Italian, and Swedish). By revealing the topological discrepancy between attention maps of minimal pairs, we achieve the human-level performance on the BLiMP benchmark, outperforming nine statistical and Transformer LM baselines. At the same time, TDA provides the foundation for analyzing the linguistic functions of attention heads and interpreting the correspondence between the graph features and grammatical phenomena.

A new line of research for feature selection based on neural networks has recently emerged. Despite its superiority to classical methods, it requires many training iterations to converge and detect informative features. The computational time becomes prohibitively long for datasets with a large number of samples or a very high dimensional feature space. In this paper, we present a new efficient unsupervised method for feature selection based on sparse autoencoders. In particular, we propose a new sparse training algorithm that optimizes a model's sparse topology during training to pay attention to informative features quickly. The attention-based adaptation of the sparse topology enables fast detection of informative features after a few training iterations. We performed extensive experiments on 10 datasets of different types, including image, speech, text, artificial, and biological. They cover a wide range of characteristics, such as low and high-dimensional feature spaces, and few and large training samples. Our proposed approach outperforms the state-of-the-art methods in terms of selecting informative features while reducing training iterations and computational costs substantially. Moreover, the experiments show the robustness of our method in extremely noisy environments.

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many large real world datasets, but provide no rigorous notion of predictive uncertainty. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios, and verify the efficacy of our approach across standard benchmark datasets using popular GNN models. The code is available at \href{https://github.com/jase-clarkson/graph_cp}{this link}.

We argue that many properties of fully-connected feedforward neural networks (FCNNs), also called multi-layer perceptrons (MLPs), are explainable from the analysis of a single pair of operations, namely a random projection into a higher-dimensional space than the input, followed by a sparsification operation. For convenience, we call this pair of successive operations expand-and-sparsify following the terminology of Dasgupta. We show how expand-and-sparsify can explain the observed phenomena that have been discussed in the literature, such as the so-called Lottery Ticket Hypothesis, the surprisingly good performance of randomly-initialized untrained neural networks, the efficacy of Dropout in training and most importantly, the mysterious generalization ability of overparameterized models, first highlighted by Zhang et al. and subsequently identified even in non-neural network models by Belkin et al.

Accelerated MRI reconstructs images of clinical anatomies from sparsely sampled signal data to reduce patient scan times. While recent works have leveraged deep learning to accomplish this task, such approaches have often only been explored in simulated environments where there is no signal corruption or resource limitations. In this work, we explore augmentations to neural network MRI image reconstructors to enhance their clinical relevancy. Namely, we propose a ConvNet model for detecting sources of image artifacts that achieves a classifier $F_2$ score of 79.1%. We also demonstrate that training reconstructors on MR signal data with variable acceleration factors can improve their average performance during a clinical patient scan by up to 2%. We offer a loss function to overcome catastrophic forgetting when models learn to reconstruct MR images of multiple anatomies and orientations. Finally, we propose a method for using simulated phantom data to pre-train reconstructors in situations with limited clinically acquired datasets and compute capabilities. Our results provide a potential path forward for clinical adaptation of accelerated MRI.

We study the problem of out-of-distribution (o.o.d.) generalization where spurious correlations of attributes vary across training and test domains. This is known as the problem of correlation shift and has posed concerns on the reliability of machine learning. In this work, we introduce the concepts of direct and indirect effects from causal inference to the domain generalization problem. We argue that models that learn direct effects minimize the worst-case risk across correlation-shifted domains. To eliminate the indirect effects, our algorithm consists of two stages: in the first stage, we learn an indirect-effect representation by minimizing the prediction error of domain labels using the representation and the class label; in the second stage, we remove the indirect effects learned in the first stage by matching each data with another data of similar indirect-effect representation but of different class label. We also propose a new model selection method by matching the validation set in the same way, which is shown to improve the generalization performance of existing models on correlation-shifted datasets. Experiments on 5 correlation-shifted datasets and the DomainBed benchmark verify the effectiveness of our approach.

Whereas MRI produces anatomic information about the brain, functional MRI (fMRI) tells us about neural activity within the brain, including how various regions communicate with each other. The full chorus of conversations within the brain is summarized elegantly in the adjacency matrix. Although information-rich, adjacency matrices typically provide little in the way of intuition. Whereas trained radiologists viewing anatomic MRI can readily distinguish between different kinds of brain cancer, a similar determination using adjacency matrices would exceed any expert's grasp. Artificial intelligence (AI) in radiology usually analyzes anatomic imaging, providing assistance to radiologists. For non-intuitive data types such as adjacency matrices, AI moves beyond the role of helpful assistant, emerging as indispensible. We sought here to show that AI can learn to discern between two important brain tumor types, high-grade glioma (HGG) and low-grade glioma (LGG), based on adjacency matrices. We trained a convolutional neural networks (CNN) with the method of deep neuroevolution (DNE), because of the latter's recent promising results; DNE has produced remarkably accurate CNNs even when relying on small and noisy training sets, or performing nuanced tasks. After training on just 30 adjacency matrices, our CNN could tell HGG apart from LGG with perfect testing set accuracy. Saliency maps revealed that the network learned highly sophisticated and complex features to achieve its success. Hence, we have shown that it is possible for AI to recognize brain tumor type from functional connectivity. In future work, we will apply DNE to other noisy and somewhat cryptic forms of medical data, including further explorations with fMRI.

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximum clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find highly connected nodes and the other which acts as a surrogate for the constraint that the nodes form a clique. We then use this loss to train an efficient GNN architecture that outputs a vector representing the probability for each node to be part of the MC and apply a rule-based decoder to make our final prediction. The incorporation of the scattering transform alleviates the so-called oversmoothing problem that is often encountered in GNNs and would degrade the performance of our proposed setup. Our empirical results demonstrate that our method outperforms representative GNN baselines in terms of solution accuracy and inference speed as well as conventional solvers like Gurobi with limited time budgets. Furthermore, our scattering model is very parameter efficient with only $\sim$ 0.1\% of the number of parameters compared to previous GNN baseline models.

Big data mining is well known to be an important task for data science, because it can provide useful observations and new knowledge hidden in given large datasets. Proximity-based data analysis is particularly utilized in many real-life applications. In such analysis, the distances to k nearest neighbors are usually employed, thus its main bottleneck is derived from data retrieval. Much efforts have been made to improve the efficiency of these analyses. However, they still incur large costs, because they essentially need many data accesses. To avoid this issue, we propose a machine-learning technique that quickly and accurately estimates the k-NN distances (i.e., distances to the k nearest neighbors) of a given query. We train a fully connected neural network model and utilize pivots to achieve accurate estimation. Our model is designed to have useful advantages: it infers distances to the k-NNs at a time, its inference time is O(1) (no data accesses are incurred), but it keeps high accuracy. Our experimental results and case studies on real datasets demonstrate the efficiency and effectiveness of our solution.

Unlike existing knowledge distillation methods focus on the baseline settings, where the teacher models and training strategies are not that strong and competing as state-of-the-art approaches, this paper presents a method dubbed DIST to distill better from a stronger teacher. We empirically find that the discrepancy of predictions between the student and a stronger teacher may tend to be fairly severer. As a result, the exact match of predictions in KL divergence would disturb the training and make existing methods perform poorly. In this paper, we show that simply preserving the relations between the predictions of teacher and student would suffice, and propose a correlation-based loss to capture the intrinsic inter-class relations from the teacher explicitly. Besides, considering that different instances have different semantic similarities to each class, we also extend this relational match to the intra-class level. Our method is simple yet practical, and extensive experiments demonstrate that it adapts well to various architectures, model sizes and training strategies, and can achieve state-of-the-art performance consistently on image classification, object detection, and semantic segmentation tasks. Code is available at: https://github.com/hunto/DIST_KD .

In biomanufacturing, developing an accurate model to simulate the complex dynamics of bioprocesses is an important yet challenging task. This is partially due to the uncertainty associated with bioprocesses, high data acquisition cost, and lack of data availability to learn complex relations in bioprocesses. To deal with these challenges, we propose to use a statistical machine learning approach, multi-fidelity Gaussian process, for process modelling in biomanufacturing. Gaussian process regression is a well-established technique based on probability theory which can naturally consider uncertainty in a dataset via Gaussian noise, and multi-fidelity techniques can make use of multiple sources of information with different levels of fidelity, thus suitable for bioprocess modeling with small data. We apply the multi-fidelity Gaussian process to solve two significant problems in biomanufacturing, bioreactor scale-up and knowledge transfer across cell lines, and demonstrate its efficacy on real-world datasets.

We propose a novel, succinct, and effective approach to quantify uncertainty in machine learning. It incorporates adaptively flexible distribution prediction for $\mathbb{P}(\mathbf{y}|\mathbf{X}=x)$ in regression tasks. For predicting this conditional distribution, its quantiles of probability levels spreading the interval $(0,1)$ are boosted by additive models which are designed by us with intuitions and interpretability. We seek an adaptive balance between the structural integrity and the flexibility for $\mathbb{P}(\mathbf{y}|\mathbf{X}=x)$, while Gaussian assumption results in a lack of flexibility for real data and highly flexible approaches (e.g., estimating the quantiles separately without a distribution structure) inevitably have drawbacks and may not lead to good generalization. This ensemble multi-quantiles approach called EMQ proposed by us is totally data-driven, and can gradually depart from Gaussian and discover the optimal conditional distribution in the boosting. On extensive regression tasks from UCI datasets, we show that EMQ achieves state-of-the-art performance comparing to many recent uncertainty quantification methods including Gaussian assumption-based, Bayesian methods, quantile regression-based, and traditional tree models, under the metrics of calibration, sharpness, and tail-side calibration. Visualization results show what we actually learn from the real data and how, illustrating the necessity and the merits of such an ensemble model.

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science.

Data is a crucial infrastructure to how artificial intelligence (AI) systems learn. However, these systems to date have been largely model-centric, putting a premium on the model at the expense of the data quality. Data quality issues beset the performance of AI systems, particularly in downstream deployments and in real-world applications. Data-centric AI (DCAI) as an emerging concept brings data, its quality and its dynamism to the forefront in considerations of AI systems through an iterative and systematic approach. As one of the first overviews, this article brings together data-centric perspectives and concepts to outline the foundations of DCAI. It specifically formulates six guiding principles for researchers and practitioners and gives direction for future advancement of DCAI.

Semantic communication is viewed as a revolutionary paradigm that can potentially transform how we design and operate wireless communication systems. However, despite a recent surge of research activities in this area, the research landscape remains limited. In this tutorial, we present the first rigorous vision of a scalable end-to-end semantic communication network that is founded on novel concepts from artificial intelligence (AI), causal reasoning, and communication theory. We first discuss how the design of semantic communication networks requires a move from data-driven networks towards knowledge-driven ones. Subsequently, we highlight the necessity of creating semantic representations of data that satisfy the key properties of minimalism, generalizability, and efficiency so as to do more with less. We then explain how those representations can form the basis a so-called semantic language. By using semantic representation and languages, we show that the traditional transmitter and receiver now become a teacher and apprentice. Then, we define the concept of reasoning by investigating the fundamentals of causal representation learning and their role in designing semantic communication networks. We demonstrate that reasoning faculties are majorly characterized by the ability to capture causal and associational relationships in datastreams. For such reasoning-driven networks, we propose novel and essential semantic communication metrics that include new "reasoning capacity" measures that could go beyond Shannon's bound to capture the convergence of computing and communication. Finally, we explain how semantic communications can be scaled to large-scale networks (6G and beyond). In a nutshell, we expect this tutorial to provide a comprehensive reference on how to properly build, analyze, and deploy future semantic communication networks.

This paper describes an entropy regularization term for vector quantization (VQ) based on the analysis of persistent homology of the VQ embeddings. Higher embedding entropy positively correlates with higher codebook utilization, mitigating overfit towards the identity and codebook collapse in VQ-based autoencoders [1]. We show that homology-constrained regularization is an effective way to increase entropy of the VQ process (approximated to input entropy) while preserving the approximated topology in the quantized latent space, averaged over mini batches. This work further explores some patterns of persistent homology diagrams of latents formed by vector quantization. We implement and test the proposed algorithm as a module integrated into a sample VQ-VAE. Linked code repository provides a functioning implementation of the proposed architecture, referred to as homology-constrained vector quantization (HC-VQ) further in this work.

Semantic editing of images is the fundamental goal of computer vision. Although deep learning methods, such as generative adversarial networks (GANs), are capable of producing high-quality images, they often do not have an inherent way of editing generated images semantically. Recent studies have investigated a way of manipulating the latent variable to determine the images to be generated. However, methods that assume linear semantic arithmetic have certain limitations in terms of the quality of image editing, whereas methods that discover nonlinear semantic pathways provide non-commutative editing, which is inconsistent when applied in different orders. This study proposes a novel method called deep curvilinear editing (DeCurvEd) to determine semantic commuting vector fields on the latent space. We theoretically demonstrate that owing to commutativity, the editing of multiple attributes depends only on the quantities and not on the order. Furthermore, we experimentally demonstrate that compared to previous methods, the nonlinear and commutative nature of DeCurvEd facilitates the disentanglement of image attributes and provides higher-quality editing.

Transformations in the input space of Deep Neural Networks (DNN) lead to unintended changes in the feature space. Almost perceptually identical inputs, such as adversarial examples, can have significantly distant feature representations. On the contrary, Out-of-Distribution (OOD) samples can have highly similar feature representations to training set samples. Our theoretical analysis for DNNs trained with a categorical classification head suggests that the inflexible logit space restricted by the classification problem size is one of the root causes for the lack of $\textit{robustness}$. Our second observation is that DNNs over-fit to the training augmentation technique and do not learn $\textit{nuance invariant}$ representations. Inspired by the recent success of prototypical and contrastive learning frameworks for both improving robustness and learning nuance invariant representations, we propose a training framework, $\textbf{Supervised Contrastive Prototype Learning}$ (SCPL). We use N-pair contrastive loss with prototypes of the same and opposite classes and replace a categorical classification head with a $\textbf{Prototype Classification Head}$ (PCH). Our approach is $\textit{sample efficient}$, does not require $\textit{sample mining}$, can be implemented on any existing DNN without modification to their architecture, and combined with other training augmentation techniques. We empirically evaluate the $\textbf{clean}$ robustness of our method on out-of-distribution and adversarial samples. Our framework outperforms other state-of-the-art contrastive and prototype learning approaches in $\textit{robustness}$.

Deep reinforcement learning (DRL) is one of the most popular algorithms to realize an autonomous driving (AD) system. The key success factor of DRL is that it embraces the perception capability of deep neural networks which, however, have been proven vulnerable to Trojan attacks. Trojan attacks have been widely explored in supervised learning (SL) tasks (e.g., image classification), but rarely in sequential decision-making tasks solved by DRL. Hence, in this paper, we explore Trojan attacks on DRL for AD tasks. First, we propose a spatio-temporal DRL algorithm based on the recurrent neural network and attention mechanism to prove that capturing spatio-temporal traffic features is the key factor to the effectiveness and safety of a DRL-augment AD system. We then design a spatial-temporal Trojan attack on DRL policies, where the trigger is hidden in a sequence of spatial and temporal traffic features, rather than a single instant state used in existing Trojan on SL and DRL tasks. With our Trojan, the adversary acts as a surrounding normal vehicle and can trigger attacks via specific spatial-temporal driving behaviors, rather than physical or wireless access. Through extensive experiments, we show that while capturing spatio-temporal traffic features can improve the performance of DRL for different AD tasks, they suffer from Trojan attacks since our designed Trojan shows high stealthy (various spatio-temporal trigger patterns), effective (less than 3.1\% performance variance rate and more than 98.5\% attack success rate), and sustainable to existing advanced defenses.

As an important data selection schema, active learning emerges as the essential component when iterating an Artificial Intelligence (AI) model. It becomes even more critical given the dominance of deep neural network based models, which are composed of a large number of parameters and data hungry, in application. Despite its indispensable role for developing AI models, research on active learning is not as intensive as other research directions. In this paper, we present a review of active learning through deep active learning approaches from the following perspectives: 1) technical advancements in active learning, 2) applications of active learning in computer vision, 3) industrial systems leveraging or with potential to leverage active learning for data iteration, 4) current limitations and future research directions. We expect this paper to clarify the significance of active learning in a modern AI model manufacturing process and to bring additional research attention to active learning. By addressing data automation challenges and coping with automated machine learning systems, active learning will facilitate democratization of AI technologies by boosting model production at scale.

Bitcoin is one of the decentralized cryptocurrencies powered by a peer-to-peer blockchain network. Parties who trade in the bitcoin network are not required to disclose any personal information. Such property of anonymity, however, precipitates potential malicious transactions to a certain extent. Indeed, various illegal activities such as money laundering, dark network trading, and gambling in the bitcoin network are nothing new now. While a proliferation of work has been developed to identify malicious bitcoin transactions, the behavior analysis and classification of bitcoin addresses are largely overlooked by existing tools. In this paper, we propose BAClassifier, a tool that can automatically classify bitcoin addresses based on their behaviors. Technically, we come up with the following three key designs. First, we consider casting the transactions of the bitcoin address into an address graph structure, of which we introduce a graph node compression technique and a graph structure augmentation method to characterize a unified graph representation. Furthermore, we leverage a graph feature network to learn the graph representations of each address and generate the graph embeddings. Finally, we aggregate all graph embeddings of an address into the address-level representation, and engage in a classification model to give the address behavior classification. As a side contribution, we construct and release a large-scale annotated dataset that consists of over 2 million real-world bitcoin addresses and concerns 4 types of address behaviors. Experimental results demonstrate that our proposed framework outperforms state-of-the-art bitcoin address classifiers and existing classification models, where the precision and F1-score are 96% and 95%, respectively. Our implementation and dataset are released, hoping to inspire others.

We introduce the concepts of inverse solvability and security for a generic linear forward model and demonstrate how they can be applied to models used in federated learning. We provide examples of such models which differ in the resulting inverse solvability and security as defined in this paper. We also show how the large number of users participating in a given iteration of federated learning can be leveraged to increase both solvability and security. Finally, we discuss possible extensions of the presented concepts including the nonlinear case.

Neural networks with sinusoidal activations have been proposed as an alternative to networks with traditional activation functions. Despite their promise, particularly for learning implicit models, their training behavior is not yet fully understood, leading to a number of empirical design choices that are not well justified. In this work, we first propose a simplified version of such sinusoidal neural networks, which allows both for easier practical implementation and simpler theoretical analysis. We then analyze the behavior of these networks from the neural tangent kernel perspective and demonstrate that their kernel approximates a low-pass filter with an adjustable bandwidth. Finally, we utilize these insights to inform the sinusoidal network initialization, optimizing their performance for each of a series of tasks, including learning implicit models and solving differential equations.

Insider threats are a growing concern for organizations due to the amount of damage that their members can inflict by combining their privileged access and domain knowledge. Nonetheless, the detection of such threats is challenging, precisely because of the ability of the authorized personnel to easily conduct malicious actions and because of the immense size and diversity of audit data produced by organizations in which the few malicious footprints are hidden. In this paper, we propose an unsupervised insider threat detection system based on audit data using Bayesian Gaussian Mixture Models. The proposed approach leverages a user-based model to optimize specific behaviors modelization and an automatic feature extraction system based on Word2Vec for ease of use in a real-life scenario. The solution distinguishes itself by not requiring data balancing nor to be trained only on normal instances, and by its little domain knowledge required to implement. Still, results indicate that the proposed method competes with state-of-the-art approaches, presenting a good recall of 88\%, accuracy and true negative rate of 93%, and a false positive rate of 6.9%. For our experiments, we used the benchmark dataset CERT version 4.2.

Deep neural networks for computer vision are deployed in increasingly safety-critical and socially-impactful applications, motivating the need to close the gap in model performance under varied, naturally occurring imaging conditions. Robustness, ambiguously used in multiple contexts including adversarial machine learning, refers here to preserving model performance under naturally-induced image corruptions or alterations. We perform a systematic review to identify, analyze, and summarize current definitions and progress towards non-adversarial robustness in deep learning for computer vision. We find this area of research has received disproportionately less attention relative to adversarial machine learning, yet a significant robustness gap exists that manifests in performance degradation similar in magnitude to adversarial conditions. Toward developing a more transparent definition of robustness, we provide a conceptual framework based on a structural causal model of the data generating process and interpret non-adversarial robustness as pertaining to a model's behavior on corrupted images corresponding to low-probability samples from the unaltered data distribution. We identify key architecture-, data augmentation-, and optimization tactics for improving neural network robustness. This robustness perspective reveals that common practices in the literature correspond to causal concepts. We offer perspectives on how future research may mind this evident and significant non-adversarial robustness gap.

The goal of expressive Text-to-speech (TTS) is to synthesize natural speech with desired content, prosody, emotion, or timbre, in high expressiveness. Most of previous studies attempt to generate speech from given labels of styles and emotions, which over-simplifies the problem by classifying styles and emotions into a fixed number of pre-defined categories. In this paper, we introduce a new task setting, Contextual TTS (CTTS). The main idea of CTTS is that how a person speaks depends on the particular context she is in, where the context can typically be represented as text. Thus, in the CTTS task, we propose to utilize such context to guide the speech synthesis process instead of relying on explicit labels of styles and emotions. To achieve this task, we construct a synthetic dataset and develop an effective framework. Experiments show that our framework can generate high-quality expressive speech based on the given context both in synthetic datasets and real-world scenarios.

We propose a series of computationally efficient nonparametric tests for the two-sample, independence, and goodness-of-fit problems, using the Maximum Mean Discrepancy (MMD), Hilbert Schmidt Independence Criterion (HSIC), and Kernel Stein Discrepancy (KSD), respectively. Our test statistics are incomplete $U$-statistics, with a computational cost that interpolates between linear time in the number of samples, and quadratic time, as associated with classical $U$-statistic tests. The three proposed tests aggregate over several kernel bandwidths to detect departures from the null on various scales: we call the resulting tests MMDAggInc, HSICAggInc and KSDAggInc. This procedure provides a solution to the fundamental kernel selection problem as we can aggregate a large number of kernels with several bandwidths without incurring a significant loss of test power. For the test thresholds, we derive a quantile bound for wild bootstrapped incomplete $U$-statistics, which is of independent interest. We derive non-asymptotic uniform separation rates for MMDAggInc and HSICAggInc, and quantify exactly the trade-off between computational efficiency and the attainable rates: this result is novel for tests based on incomplete $U$-statistics, to our knowledge. We further show that in the quadratic-time case, the wild bootstrap incurs no penalty to test power over the more widespread permutation-based approach, since both attain the same minimax optimal rates (which in turn match the rates that use oracle quantiles). We support our claims with numerical experiments on the trade-off between computational efficiency and test power. In all three testing frameworks, the linear-time versions of our proposed tests perform at least as well as the current linear-time state-of-the-art tests.

Finding the optimum path for a robot for moving from start to the goal position through obstacles is still a challenging issue. This paper presents a novel path planning method, named D-point trigonometric, based on Q-learning algorithm for dynamic and uncertain environments, in which all the obstacles and the target are moving. We define a new state, action and reward functions for the Q-learning by which the agent can find the best action in every state to reach the goal in the most appropriate path. The D-point approach minimizes the possible number of states. Moreover, the experiments in Unity3D confirmed the high convergence speed, the high hit rate, as well as the low dependency on environmental parameters of the proposed method compared with an opponent approach.

Face recognition algorithms, when used in the real world, can be very useful, but they can also be dangerous when biased toward certain demographics. So, it is essential to understand how these algorithms are trained and what factors affect their accuracy and fairness to build better ones. In this study, we shed some light on the effect of racial distribution in the training data on the performance of face recognition models. We conduct 16 different experiments with varying racial distributions of faces in the training data. We analyze these trained models using accuracy metrics, clustering metrics, UMAP projections, face quality, and decision thresholds. We show that a uniform distribution of races in the training datasets alone does not guarantee bias-free face recognition algorithms and how factors like face image quality play a crucial role. We also study the correlation between the clustering metrics and bias to understand whether clustering is a good indicator of bias. Finally, we introduce a metric called racial gradation to study the inter and intra race correlation in facial features and how they affect the learning ability of the face recognition models. With this study, we try to bring more understanding to an essential element of face recognition training, the data. A better understanding of the impact of training data on the bias of face recognition algorithms will aid in creating better datasets and, in turn, better face recognition systems.

Transfer learning has become an essential technique to exploit information from the source domain to boost performance of the target task. Despite the prevalence in high-dimensional data, heterogeneity and/or heavy tails tend to be discounted in current transfer learning approaches and thus may undermine the resulting performance. We propose a transfer learning procedure in the framework of high-dimensional quantile regression models to accommodate the heterogeneity and heavy tails in the source and target domains. We establish error bounds of the transfer learning estimator based on delicately selected transferable source domains, showing that lower error bounds can be achieved for critical selection criterion and larger sample size of source tasks. We further propose valid confidence interval and hypothesis test procedures for individual component of quantile regression coefficients by advocating a one-step debiased estimator of transfer learning estimator wherein the consistent variance estimation is proposed via the technique of transfer learning again. Simulation results demonstrate that the proposed method exhibits some favorable performances.

We propose an efficient design of Transformer-based models for multivariate time series forecasting and self-supervised representation learning. It is based on two key components: (i) segmentation of time series into subseries-level patches which are served as input tokens to Transformer; (ii) channel-independence where each channel contains a single univariate time series that shares the same embedding and Transformer weights across all the series. Patching design naturally has three-fold benefit: local semantic information is retained in the embedding; computation and memory usage of the attention maps are quadratically reduced given the same look-back window; and the model can attend longer history. Our channel-independent patch time series Transformer (PatchTST) can improve the long-term forecasting accuracy significantly when compared with that of SOTA Transformer-based models. We also apply our model to self-supervised pre-training tasks and attain excellent fine-tuning performance, which outperforms supervised training on large datasets. Transferring of masked pre-trained representation on one dataset to others also produces SOTA forecasting accuracy. Code is available at: https://github.com/yuqinie98/PatchTST.

The generative adversarial networks (GANs) have recently been applied to estimating the distribution of independent and identically distributed data, and got excellent performances. In this paper, we use the blocking technique to demonstrate the effectiveness of GANs for estimating the distribution of stationary time series. Theoretically, we obtain a non-asymptotic error bound for the Deep Neural Network (DNN)-based GANs estimator for the stationary distribution of the time series. Based on our theoretical analysis, we put forward an algorithm for detecting the change-point in time series. We simulate in our first experiment a stationary time series by the multivariate autoregressive model to test our GAN estimator, while the second experiment is to use our proposed algorithm to detect the change-point in a time series sequence. Both perform very well. The third experiment is to use our GAN estimator to learn the distribution of a real financial time series data, which is not stationary, we can see from the experiment results that our estimator cannot match the distribution of the time series very well but give the right changing tendency.

Transferring knowledge across domains is one of the most fundamental problems in machine learning, but doing so effectively in the context of reinforcement learning remains largely an open problem. Current methods make strong assumptions on the specifics of the task, often lack principled objectives, and -- crucially -- modify individual policies, which might be sub-optimal when the domains differ due to a drift in the state space, i.e., it is intrinsic to the environment and therefore affects every agent interacting with it. To address these drawbacks, we propose TvD: transfer via distribution matching, a framework to transfer knowledge across interactive domains. We approach the problem from a data-centric perspective, characterizing the discrepancy in environments by means of (potentially complex) transformation between their state spaces, and thus posing the problem of transfer as learning to undo this transformation. To accomplish this, we introduce a novel optimization objective based on an optimal transport distance between two distributions over trajectories -- those generated by an already-learned policy in the source domain and a learnable pushforward policy in the target domain. We show this objective leads to a policy update scheme reminiscent of imitation learning, and derive an efficient algorithm to implement it. Our experiments in simple gridworlds show that this method yields successful transfer learning across a wide range of environment transformations.

Handwriting recognition is one of the desirable attributes of document comprehension and analysis. It is concerned with the documents writing style and characteristics that distinguish the authors. The diversity of text images, notably in images with varying handwriting, makes the process of learning good features difficult in cases where little data is available. In this paper, we propose a novel scheme to identify the author of a document based on the input word image. Our method is text independent and does not impose any constraint on the size of the input image under examination. To begin with, we detect crucial components in handwriting and extract regions surrounding them using Scale Invariant Feature Transform (SIFT). These patches are designed to capture individual writing features (including allographs, characters, or combinations of characters) that are likely to be unique for an individual writer. These features are then passed through a deep Convolutional Neural Network (CNN) in which the weights are learned by applying the concept of Similarity learning using Siamese network. Siamese network enhances the discrimination power of CNN by mapping similarity between different pairs of input image. Features learned at different scales of the extracted SIFT key-points are encoded using Sparse PCA, each components of the Sparse PCA is assigned a saliency score signifying its level of significance in discriminating different writers effectively. Finally, the weighted Sparse PCA corresponding to each SIFT key-points is combined to arrive at a final classification score for each writer. The proposed algorithm was evaluated on two publicly available databases (namely IAM and CVL) and is able to achieve promising result, when compared with other deep learning based algorithm.

Although disentangled representations are often said to be beneficial for downstream tasks, current empirical and theoretical understanding is limited. In this work, we provide evidence that disentangled representations coupled with sparse base-predictors improve generalization. In the context of multi-task learning, we prove a new identifiability result that provides conditions under which maximally sparse base-predictors yield disentangled representations. Motivated by this theoretical result, we propose a practical approach to learn disentangled representations based on a sparsity-promoting bi-level optimization problem. Finally, we explore a meta-learning version of this algorithm based on group Lasso multiclass SVM base-predictors, for which we derive a tractable dual formulation. It obtains competitive results on standard few-shot classification benchmarks, while each task is using only a fraction of the learned representations.

The automatic generation of Chinese fonts is an important problem involved in many applications. The predominated methods for the Chinese font generation are based on the deep generative models, especially the generative adversarial networks (GANs). However, existing GAN-based methods (say, CycleGAN) for the Chinese font generation usually suffer from the mode collapse issue, mainly due to the lack of effective guidance information. This paper proposes a novel information guidance module called the skeleton guided channel expansion (SGCE) module for the Chinese font generation through integrating the skeleton information into the generator with the channel expansion way, motivated by the observation that the skeleton embodies both local and global structure information of Chinese characters. We conduct extensive experiments to show the effectiveness of the proposed module. Numerical results show that the mode collapse issue suffered by the known CycleGAN can be effectively alleviated by equipping with the proposed SGCE module, and the CycleGAN equipped with SGCE outperforms the state-of-the-art models in terms of four important evaluation metrics and visualization quality. Besides CycleGAN, we also show that the suggested SGCE module can be adapted to other models for Chinese font generation as a plug-and-play module to further improve their performance.

Most existing fuzzy set methods use points as their input, which is the finest granularity from the perspective of granular computing. Consequently, these methods are neither efficient nor robust to label noise. Therefore, we propose a frame-work called granular-ball fuzzy set by introducing granular-ball computing into fuzzy set. The computational framework is based on the granular-balls input rather than points; therefore, it is more efficient and robust than traditional fuzzy methods, and can be used in various fields of fuzzy data processing according to its extensibility. Furthermore, the framework is extended to the classifier fuzzy support vector machine (FSVM), to derive the granular ball fuzzy SVM (GBFSVM). The experimental results demonstrate the effectiveness and efficiency of GBFSVM.

The monolingual Hindi BERT models currently available on the model hub do not perform better than the multi-lingual models on downstream tasks. We present L3Cube-HindBERT, a Hindi BERT model pre-trained on Hindi monolingual corpus. Further, since Indic languages, Hindi and Marathi share the Devanagari script, we train a single model for both languages. We release DevBERT, a Devanagari BERT model trained on both Marathi and Hindi monolingual datasets. We evaluate these models on downstream Hindi and Marathi text classification and named entity recognition tasks. The HindBERT and DevBERT-based models show superior performance compared to their multi-lingual counterparts. These models are shared at https://huggingface.co/l3cube-pune .

We propose and show the efficacy of a new method to address generic inverse problems. Inverse modeling is the task whereby one seeks to determine the control parameters of a natural system that produce a given set of observed measurements. Recent work has shown impressive results using deep learning, but we note that there is a trade-off between model performance and computational time. For some applications, the computational time at inference for the best performing inverse modeling method may be overly prohibitive to its use. We present a new method that leverages multiple manifolds as a mixture of backward (e.g., inverse) models in a forward-backward model architecture. These multiple backwards models all share a common forward model, and their training is mitigated by generating training examples from the forward model. The proposed method thus has two innovations: 1) the multiple Manifold Mixture Network (MMN) architecture, and 2) the training procedure involving augmenting backward model training data using the forward model. We demonstrate the advantages of our method by comparing to several baselines on four benchmark inverse problems, and we furthermore provide analysis to motivate its design.

The actual wind speed data suffers from the intermittent and fluctuating property, which implies that it is very difficult to forecast wind speed with high accuracy by applying single or shallow models. Hence, with the purpose of improving the forecasting accuracy and obtain better forecasting results, in this paper, a novel hybrid deep learning model is proposed for multistep forecasting of wind speed, which is intuitively abbreviated as LR-FFT-RP-LSTM and LR-FFT-RP-LSTM. Under these formulated model, the rankpooling method is firstly presented to extract local features of the raw meteorological data, and the Fast Fourier Transformation (FFT) is adopted to extract local and global features of the raw meteorological data to obtain pre-processed data, and the data obtained is then integrated with the original data using the two procedures to produce two input datasets. Then, deep learning model named multi-layer perceptron method (MLP) and long short-term memory (LSTM) are adopted to predict the wind speed dataset. The target prediction results are then obtained by integrating the preliminary prediction findings using the linear regression method.Practical wind speed data from 2010 to 2020 are exploited to evaluate the performance of the proposed model. Case study results indicate that the proposed model for wind speed has a superior forecasting capability. Moreover, the proposed hybrid model is very competitive compared to the state-of-the-art single model and other hybrid models involved in this paper.

The people in the world who are hearing impaired face many obstacles in communication and require an interpreter to comprehend what a person is saying. There has been constant scientific research and the existing models lack the ability to make accurate predictions. So we propose a deep learning model trained on the ASL i.e. American Sign Language which will take action in the form of American Sign Language as input and translate it into text. To achieve the former a Convolution Neural Network based VGG16 architecture is used as well as a TensorFlow model for image classification and we have improved the accuracy of the latter by over 4%. There has been an improvement in accuracy from 94% of CNN to 98.7% by Transfer Learning. An application with the deep learning model integrated has also been built.

Knowledge graph data are prevalent in real-world applications, and knowledge graph neural networks (KGNNs) are essential techniques for knowledge graph representation learning. Although KGNN effectively models the structural information from knowledge graphs, these frameworks amplify the underlying data bias that leads to discrimination towards certain groups or individuals in resulting applications. Additionally, as existing debiasing approaches mainly focus on the entity-wise bias, eliminating the multi-hop relational bias that pervasively exists in knowledge graphs remains an open question. However, it is very challenging to eliminate relational bias due to the sparsity of the paths that generate the bias and the non-linear proximity structure of knowledge graphs. To tackle the challenges, we propose Fair-KGNN, a KGNN framework that simultaneously alleviates multi-hop bias and preserves the proximity information of entity-to-relation in knowledge graphs. The proposed framework is generalizable to mitigate the relational bias for all types of KGNN. We develop two instances of Fair-KGNN incorporating with two state-of-the-art KGNN models, RGCN and CompGCN, to mitigate gender-occupation and nationality-salary bias. The experiments carried out on three benchmark knowledge graph datasets demonstrate that the Fair-KGNN can effectively mitigate unfair situations during representation learning while preserving the predictive performance of KGNN models.

This paper presents an ensemble forecasting method that shows strong results on the M4 Competition dataset by decreasing feature and model selection assumptions, termed DONUT (DO Not UTilize human beliefs). Our assumption reductions, primarily consisting of auto-generated features and a more diverse model pool for the ensemble, significantly outperform the statistical, feature-based ensemble method FFORMA by Montero-Manso et al. (2020). We also investigate feature extraction with a Long Short-term Memory Network (LSTM) Autoencoder and find that such features contain crucial information not captured by standard statistical feature approaches. The ensemble weighting model uses LSTM and statistical features to combine the models accurately. The analysis of feature importance and interaction shows a slight superiority for LSTM features over the statistical ones alone. Clustering analysis shows that essential LSTM features differ from most statistical features and each other. We also find that increasing the solution space of the weighting model by augmenting the ensemble with new models is something the weighting model learns to use, thus explaining part of the accuracy gains. Moreover, we present a formal ex-post-facto analysis of an optimal combination and selection for ensembles, quantifying differences through linear optimization on the M4 dataset. Our findings indicate that classical statistical time series features, such as trend and seasonality, alone do not capture all relevant information for forecasting a time series. On the contrary, our novel LSTM features contain significantly more predictive power than the statistical ones alone, but combining the two feature sets proved the best in practice.

Multiclass classification is of great interest for various applications, for example, it is a common task in computer vision, where one needs to categorize an image into three or more classes. Here we propose a quantum machine learning approach based on quantum convolutional neural networks for solving the multiclass classification problem. The corresponding learning procedure is implemented via TensorFlowQuantum as a hybrid quantum-classical (variational) model, where quantum output results are fed to the softmax activation function with the subsequent minimization of the cross entropy loss via optimizing the parameters of the quantum circuit. Our conceptional improvements here include a new model for a quantum perceptron and an optimized structure of the quantum circuit. We use the proposed approach to solve a 4-class classification problem for the case of the MNIST dataset using eight qubits for data encoding and four ancilla qubits; previous results have been obtained for 3-class classification problems. Our results show that accuracies of our solution are similar to classical convolutional neural networks with comparable numbers of trainable parameters. We expect that our finding provide a new step towards the use of quantum neural networks for solving relevant problems in the NISQ era and beyond.

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

Recently the Transformer structure has shown good performances in graph learning tasks. However, these Transformer models directly work on graph nodes and may have difficulties learning high-level information. Inspired by the vision transformer, which applies to image patches, we propose a new Transformer-based graph neural network: Patch Graph Transformer (PatchGT). Unlike previous transformer-based models for learning graph representations, PatchGT learns from non-trainable graph patches, not from nodes directly. It can help save computation and improve the model performance. The key idea is to segment a graph into patches based on spectral clustering without any trainable parameters, with which the model can first use GNN layers to learn patch-level representations and then use Transformer to obtain graph-level representations. The architecture leverages the spectral information of graphs and combines the strengths of GNNs and Transformers. Further, we show the limitations of previous hierarchical trainable clusters theoretically and empirically. We also prove the proposed non-trainable spectral clustering method is permutation invariant and can help address the information bottlenecks in the graph. PatchGT achieves higher expressiveness than 1-WL-type GNNs, and the empirical study shows that PatchGT achieves competitive performances on benchmark datasets and provides interpretability to its predictions. The implementation of our algorithm is released at our Github repo: https://github.com/tufts-ml/PatchGT.

Recent advancements in reinforcement learning algorithms have opened doors for researchers to operate and optimize building energy management systems autonomously. However, the lack of an easily configurable building dynamical model and energy management task simulation and evaluation platform has arguably slowed the progress in developing advanced and dedicated reinforcement learning (RL) and control algorithms for building operation tasks. Here we propose "BEAR", a physics-principled Building Environment for Control And Reinforcement Learning. The platform allows researchers to benchmark both model-based and model-free controllers using a broad collection of standard building models in Python without co-simulation using external building simulators. In this paper, we discuss the design of this platform and compare it with other existing building simulation frameworks. We demonstrate the compatibility and performance of BEAR with different controllers, including both model predictive control (MPC) and several state-of-the-art RL methods with two case studies.

Decision Transformer (DT) is a recently proposed architecture for Reinforcement Learning that frames the decision-making process as an auto-regressive sequence modeling problem and uses a Transformer model to predict the next action in a sequence of states, actions, and rewards. In this paper, we analyze how crucial the Transformer model is in the complete DT architecture on continuous control tasks. Namely, we replace the Transformer by an LSTM model while keeping the other parts unchanged to obtain what we call a Decision LSTM model. We compare it to DT on continuous control tasks, including pendulum swing-up and stabilization, in simulation and on physical hardware. Our experiments show that DT struggles with continuous control problems, such as inverted pendulum and Furuta pendulum stabilization. On the other hand, the proposed Decision LSTM is able to achieve expert-level performance on these tasks, in addition to learning a swing-up controller on the real system. These results suggest that the strength of the Decision Transformer for continuous control tasks may lie in the overall sequential modeling architecture and not in the Transformer per se.

In this work, we identify elements of effective machine learning datasets in astronomy and present suggestions for their design and creation. Machine learning has become an increasingly important tool for analyzing and understanding the large-scale flood of data in astronomy. To take advantage of these tools, datasets are required for training and testing. However, building machine learning datasets for astronomy can be challenging. Astronomical data is collected from instruments built to explore science questions in a traditional fashion rather than to conduct machine learning. Thus, it is often the case that raw data, or even downstream processed data is not in a form amenable to machine learning. We explore the construction of machine learning datasets and we ask: what elements define effective machine learning datasets? We define effective machine learning datasets in astronomy to be formed with well-defined data points, structure, and metadata. We discuss why these elements are important for astronomical applications and ways to put them in practice. We posit that these qualities not only make the data suitable for machine learning, they also help to foster usable, reusable, and replicable science practices.

This work introduces a novel interpretable machine learning method called Mixture of Decision Trees (MoDT). It constitutes a special case of the Mixture of Experts ensemble architecture, which utilizes a linear model as gating function and decision trees as experts. Our proposed method is ideally suited for problems that cannot be satisfactorily learned by a single decision tree, but which can alternatively be divided into subproblems. Each subproblem can then be learned well from a single decision tree. Therefore, MoDT can be considered as a method that improves performance while maintaining interpretability by making each of its decisions understandable and traceable to humans. Our work is accompanied by a Python implementation, which uses an interpretable gating function, a fast learning algorithm, and a direct interface to fine-tuned interpretable visualization methods. The experiments confirm that the implementation works and, more importantly, show the superiority of our approach compared to single decision trees and random forests of similar complexity.

Gaussian smoothing (GS) is a derivative-free optimization (DFO) algorithm that estimates the gradient of an objective using perturbations of the current parameters sampled from a standard normal distribution. We generalize it to sampling perturbations from a larger family of distributions. Based on an analysis of DFO for non-convex functions, we propose to choose a distribution for perturbations that minimizes the mean squared error (MSE) of the gradient estimate. We derive three such distributions with provably smaller MSE than Gaussian smoothing. We conduct evaluations of the three sampling distributions on linear regression, reinforcement learning, and DFO benchmarks in order to validate our claims. Our proposal improves on GS with the same computational complexity, and are usually competitive with and often outperform Guided ES and Orthogonal ES, two computationally more expensive algorithms that adapt the covariance matrix of normally distributed perturbations.

Time series data is being used everywhere, from sales records to patients' health evolution metrics. The ability to deal with this data has become a necessity, and time series analysis and forecasting are used for the same. Every Machine Learning enthusiast would consider these as very important tools, as they deepen the understanding of the characteristics of data. Forecasting is used to predict the value of a variable in the future, based on its past occurrences. A detailed survey of the various methods that are used for forecasting has been presented in this paper. The complete process of forecasting, from preprocessing to validation has also been explained thoroughly. Various statistical and deep learning models have been considered, notably, ARIMA, Prophet and LSTMs. Hybrid versions of Machine Learning models have also been explored and elucidated. Our work can be used by anyone to develop a good understanding of the forecasting process, and to identify various state of the art models which are being used today.

This technical report details VEX Robotics team BLRSAI's development of a fully autonomous robot for VEX Robotics' Tipping Point AI Competition. We identify and develop three separate critical components. This includes a Unity simulation and reinforcement learning model training pipeline, a malleable computer vision pipeline, and a data transfer pipeline to offload large computations from the VEX V5 Brain/micro-controller to an external computer. We give the community access to all of these components in hopes they can reuse and improve upon them in the future, and that it'll spark new ideas for autonomy as well as the necessary infrastructure and programs for AI in educational robotics.

In recent years, with the advent of highly scalable artificial-neural-network-based text representation methods the field of natural language processing has seen unprecedented growth and sophistication. It has become possible to distill complex linguistic information of text into multidimensional dense numeric vectors with the use of the distributional hypothesis. As a consequence, text representation methods have been evolving at such a quick pace that the research community is struggling to retain knowledge of the methods and their interrelations. We contribute threefold to this lack of compilation, composition, and systematization by providing a survey of current approaches, by arranging them in a genealogy, and by conceptualizing a taxonomy of text representation methods to examine and explain the state-of-the-art. Our research is a valuable guide and reference for artificial intelligence researchers and practitioners interested in natural language processing applications such as recommender systems, chatbots, and sentiment analysis.

Chromosome analysis is essential for diagnosing genetic disorders. For hematologic malignancies, identification of somatic clonal aberrations by karyotype analysis remains the standard of care. However, karyotyping is costly and time-consuming because of the largely manual process and the expertise required in identifying and annotating aberrations. Efforts to automate karyotype analysis to date fell short in aberration detection. Using a training set of ~10k patient specimens and ~50k karyograms from over 5 years from the Fred Hutchinson Cancer Center, we created a labeled set of images representing individual chromosomes. These individual chromosomes were used to train and assess deep learning models for classifying the 24 human chromosomes and identifying chromosomal aberrations. The top-accuracy models utilized the recently introduced Topological Vision Transformers (TopViTs) with 2-level-block-Toeplitz masking, to incorporate structural inductive bias. TopViT outperformed CNN (Inception) models with >99.3% accuracy for chromosome identification, and exhibited accuracies >99% for aberration detection in most aberrations. Notably, we were able to show high-quality performance even in "few shot" learning scenarios. Incorporating the definition of clonality substantially improved both precision and recall (sensitivity). When applied to "zero shot" scenarios, the model captured aberrations without training, with perfect precision at >50% recall. Together these results show that modern deep learning models can approach expert-level performance for chromosome aberration detection. To our knowledge, this is the first study demonstrating the downstream effectiveness of TopViTs. These results open up exciting opportunities for not only expediting patient results but providing a scalable technology for early screening of low-abundance chromosomal lesions.

Complex soft tissues, for example the knee meniscus, play a crucial role in mobility and joint health, but when damaged are incredibly difficult to repair and replace. This is due to their highly hierarchical and porous nature which in turn leads to their unique mechanical properties. In order to design tissue substitutes, the internal architecture of the native tissue needs to be understood and replicated. Here we explore a combined audio-visual approach - so called transperceptual - to generate artificial architectures mimicking the native ones. The proposed method uses both traditional imagery, and sound generated from each image as a method of rapidly comparing and contrasting the porosity and pore size within the samples. We have trained and tested a generative adversarial network (GAN) on the 2D image stacks. The impact of the training set of images on the similarity of the artificial to the original dataset was assessed by analyzing two samples. The first consisting of n=478 pairs of audio and image files for which the images were downsampled to 64 $\times$ 64 pixels, the second one consisting of n=7640 pairs of audio and image files for which the full resolution 256 $\times$ 256 pixels is retained but each image is divided into 16 squares to maintain the limit of 64 $\times$ 64 pixels required by the GAN. We reconstruct the 2D stacks of artificially generated datasets into 3D objects and run image analysis algorithms to characterize statistically the architectural parameters - pore size, tortuosity and pore connectivity - and compare them with the original dataset. Results show that the artificially generated dataset that undergoes downsampling performs better in terms of parameter matching. Our audiovisual approach has the potential to be extended to larger data sets to explore both how similarities and differences can be audibly recognized across multiple samples.

In this paper, we present BERN-NN as an efficient tool to perform bound propagation of Neural Networks (NNs). Bound propagation is a critical step in wide range of NN model checkers and reachability analysis tools. Given a bounded input set, bound propagation algorithms aim to compute tight bounds on the output of the NN. So far, linear and convex optimizations have been used to perform bound propagation. Since neural networks are highly non-convex, state-of-the-art bound propagation techniques suffer from introducing large errors. To circumvent such drawback, BERN-NN approximates the bounds of each neuron using a class of polynomials called Bernstein polynomials. Bernstein polynomials enjoy several interesting properties that allow BERN-NN to obtain tighter bounds compared to those relying on linear and convex approximations. BERN-NN is efficiently parallelized on graphic processing units (GPUs). Extensive numerical results show that bounds obtained by BERN-NN are orders of magnitude tighter than those obtained by state-of-the-art verifiers such as linear programming and linear interval arithmetic. Moreoveer, BERN-NN is both faster and produces tighter outputs compared to convex programming approaches like alpha-CROWN.

Development of the new methods of surface water observation is crucial in the perspective of increasingly frequent extreme hydrological events related to global warming and increasing demand for water. Orthophotos and digital surface models (DSMs) obtained using UAV photogrammetry can be used to determine the Water Surface Elevation (WSE) of a river. However, this task is difficult due to disturbances of the water surface on DSMs caused by limitations of photogrammetric algorithms. In this study, machine learning was used to extract a WSE value from disturbed photogrammetric data. A brand new dataset has been prepared specifically for this purpose by hydrology and photogrammetry experts. The new method is an important step toward automating water surface level measurements with high spatial and temporal resolution. Such data can be used to validate and calibrate of hydrological, hydraulic and hydrodynamic models making hydrological forecasts more accurate, in particular predicting extreme and dangerous events such as floods or droughts. For our knowledge this is the first approach in which dataset was created for this purpose and deep learning models were used for this task. Additionally, neuroevolution algorithm was set to explore different architectures to find local optimal models and non-gradient search was performed to fine-tune the model parameters. The achieved results have better accuracy compared to manual methods of determining WSE from photogrammetric DSMs.

Although large pre-trained language models have achieved great success in many NLP tasks, it has been shown that they reflect human biases from their pre-training corpora. This bias may lead to undesirable outcomes when these models are applied in real-world settings. In this paper, we investigate the bias present in monolingual BERT models across a diverse set of languages (English, Greek, and Persian). While recent research has mostly focused on gender-related biases, we analyze religious and ethnic biases as well and propose a template-based method to measure any kind of bias, based on sentence pseudo-likelihood, that can handle morphologically complex languages with gender-based adjective declensions. We analyze each monolingual model via this method and visualize cultural similarities and differences across different dimensions of bias. Ultimately, we conclude that current methods of probing for bias are highly language-dependent, necessitating cultural insights regarding the unique ways bias is expressed in each language and culture (e.g. through coded language, synecdoche, and other similar linguistic concepts). We also hypothesize that higher measured social biases in the non-English BERT models correlate with user-generated content in their training.

Ranking and selection (R&S) is a popular model for studying discrete-event dynamic systems. It aims to select the best design (the design with the largest mean performance) from a finite set, where the mean of each design is unknown and has to be learned by samples. Great research efforts have been devoted to this problem in the literature for developing procedures with superior empirical performance and showing their optimality. In these efforts, myopic procedures were popular. They select the best design using a 'naive' mechanism of iteratively and myopically improving an approximation of the objective measure. Although they are based on simple heuristics and lack theoretical support, they turned out highly effective, and often achieved competitive empirical performance compared to procedures that were proposed later and shown to be asymptotically optimal. In this paper, we theoretically analyze these myopic procedures and prove that they also satisfy the optimality conditions of R&S, just like some other popular R&S methods. It explains the good performance of myopic procedures in various numerical tests, and provides good insight into the structure and theoretical development of efficient R&S procedures.

We introduce GLAMI-1M: the largest multilingual image-text classification dataset and benchmark. The dataset contains images of fashion products with item descriptions, each in 1 of 13 languages. Categorization into 191 classes has high-quality annotations: all 100k images in the test set and 75% of the 1M training set were human-labeled. The paper presents baselines for image-text classification showing that the dataset presents a challenging fine-grained classification problem: The best scoring EmbraceNet model using both visual and textual features achieves 69.7% accuracy. Experiments with a modified Imagen model show the dataset is also suitable for image generation conditioned on text. The dataset, source code and model checkpoints are published at https://github.com/glami/glami-1m

Over the last two decades, around three hundred quasars have been discovered at $z\gtrsim6$, yet only one was identified as being strong-gravitationally lensed. We explore a new approach, enlarging the permitted spectral parameter space while introducing a new spatial geometry veto criterion, implemented via image-based deep learning. We made the first application of this approach in a systematic search for reionization-era lensed quasars, using data from the Dark Energy Survey, the Visible and Infrared Survey Telescope for Astronomy Hemisphere Survey, and the Wide-field Infrared Survey Explorer. Our search method consists of two main parts: (i) pre-selection of the candidates based on their spectral energy distributions (SEDs) using catalog-level photometry and (ii) relative probabilities calculation of being a lens or some contaminant utilizing a convolutional neural network (CNN) classification. The training datasets are constructed by painting deflected point-source lights over actual galaxy images to generate realistic galaxy-quasar lens models, optimized to find systems with small image separations, i.e., Einstein radii of $\theta_\mathrm{E} \leq 1$ arcsec. Visual inspection is then performed for sources with CNN scores of $P_\mathrm{lens} > 0.1$, which led us to obtain 36 newly-selected lens candidates, waiting for spectroscopic confirmation. These findings show that automated SED modeling and deep learning pipelines, supported by modest human input, are a promising route for detecting strong lenses from large catalogs that can overcome the veto limitations of primarily dropout-based SED selection approaches.

Urban villages (UVs) refer to the underdeveloped informal settlement falling behind the rapid urbanization in a city. Since there are high levels of social inequality and social risks in these UVs, it is critical for city managers to discover all UVs for making appropriate renovation policies. Existing approaches to detecting UVs are labor-intensive or have not fully addressed the unique challenges in UV detection such as the scarcity of labeled UVs and the diverse urban patterns in different regions. To this end, we first build an urban region graph (URG) to model the urban area in a hierarchically structured way. Then, we design a novel contextual master-slave framework to effectively detect the urban village from the URG. The core idea of such a framework is to firstly pre-train a basis (or master) model over the URG, and then to adaptively derive specific (or slave) models from the basis model for different regions. The proposed framework can learn to balance the generality and specificity for UV detection in an urban area. Finally, we conduct extensive experiments in three cities to demonstrate the effectiveness of our approach.

This paper studies the problem of stochastic continuum-armed bandit with constraints (SCBwC), where we optimize a black-box reward function $f(x)$ subject to a black-box constraint function $g(x)\leq 0$ over a continuous space $\mathcal X$. We model reward and constraint functions via Gaussian processes (GPs) and propose a Rectified Pessimistic-Optimistic Learning framework (RPOL), a penalty-based method incorporating optimistic and pessimistic GP bandit learning for reward and constraint functions, respectively. We consider the metric of cumulative constraint violation $\sum_{t=1}^T(g(x_t))^{+},$ which is strictly stronger than the traditional long-term constraint violation $\sum_{t=1}^Tg(x_t).$ The rectified design for the penalty update and the pessimistic learning for the constraint function in RPOL guarantee the cumulative constraint violation is minimal. RPOL can achieve sublinear regret and cumulative constraint violation for SCBwC and its variants (e.g., under delayed feedback and non-stationary environment). These theoretical results match their unconstrained counterparts. Our experiments justify RPOL outperforms several existing baseline algorithms.

As machine learning agents act more autonomously in the world, they will increasingly interact with each other. Unfortunately, in many social dilemmas like the one-shot Prisoner's Dilemma, standard game theory predicts that ML agents will fail to cooperate with each other. Prior work has shown that one way to enable cooperative outcomes in the one-shot Prisoner's Dilemma is to make the agents mutually transparent to each other, i.e., to allow them to access one another's source code (Rubinstein 1998, Tennenholtz 2004) -- or weights in the case of ML agents. However, full transparency is often unrealistic, whereas partial transparency is commonplace. Moreover, it is challenging for agents to learn their way to cooperation in the full transparency setting. In this paper, we introduce a more realistic setting in which agents only observe a single number indicating how similar they are to each other. We prove that this allows for the same set of cooperative outcomes as the full transparency setting. We also demonstrate experimentally that cooperation can be learned using simple ML methods.

Big data analysis poses the dual problem of privacy preservation and utility, i.e., how accurate data analyses remain after transforming original data in order to protect the privacy of the individuals that the data is about - and whether they are accurate enough to be meaningful. In this paper, we thus investigate across several datasets whether different methods of generating fully synthetic data vary in their utility a priori (when the specific analyses to be performed on the data are not known yet), how closely their results conform to analyses on original data a posteriori, and whether these two effects are correlated. We find some methods (decision-tree based) to perform better than others across the board, sizeable effects of some choices of imputation parameters (notably the number of released datasets), no correlation between broad utility metrics and analysis accuracy, and varying correlations for narrow metrics. We did get promising findings for classification tasks when using synthetic data for training machine learning models, which we consider worth exploring further also in terms of mitigating privacy attacks against ML models such as membership inference and model inversion.

Understanding self-supervised learning is important but challenging. Previous theoretical works study the role of pretraining losses, and view neural networks as general black boxes. However, the recent work of Saunshi et al. argues that the model architecture -- a component largely ignored by previous works -- also has significant influences on the downstream performance of self-supervised learning. In this work, we provide the first theoretical analysis of self-supervised learning that incorporates the effect of inductive biases originating from the model class. In particular, we focus on contrastive learning -- a popular self-supervised learning method that is widely used in the vision domain. We show that when the model has limited capacity, contrastive representations would recover certain special clustering structures that are compatible with the model architecture, but ignore many other clustering structures in the data distribution. As a result, our theory can capture the more realistic setting where contrastive representations have much lower dimensionality than the number of clusters in the data distribution. We instantiate our theory on several synthetic data distributions, and provide empirical evidence to support the theory.  ( 2 min )

When several models have similar training scores, classical model selection heuristics follow Occam's razor and advise choosing the ones with least capacity. Yet, modern practice with large neural networks has often led to situations where two networks with exactly the same number of parameters score similar on the training set, but the deeper one generalizes better to unseen examples. With this in mind, it is well accepted that deep networks are superior to shallow wide ones. However, theoretically there is no difference between the two. In fact, they are both universal approximators. In this work we propose a new unsupervised measure that predicts how well a model will generalize. We call it the output sharpness, and it is based on the fact that, in reality, boundaries between concepts are generally unsharp. We test this new measure on several neural network settings, and architectures, and show how generally strong the correlation is between our metric, and test set performance. Having established this measure, we give a mathematical probabilistic argument that predicts network depth to be correlated with our proposed measure. After verifying this in real data, we are able to formulate the key argument of the work: output sharpness hampers generalization; deep networks have an in built bias against it; therefore, deep networks beat wide ones. All in all the work not only provides a helpful predictor of overfitting that can be used in practice for model selection (or even regularization), but also provides a much needed theoretical grounding for the success of modern deep neural networks.

Mobility systems often suffer from a high price of anarchy due to the uncontrolled behavior of selfish users. This may result in societal costs that are significantly higher compared to what could be achieved by a centralized system-optimal controller. Monetary tolling schemes can effectively align the behavior of selfish users with the system-optimum. Yet, they inevitably discriminate the population in terms of income. Artificial currencies were recently presented as an effective alternative that can achieve the same performance, whilst guaranteeing fairness among the population. However, those studies were based on behavioral models that may differ from practical implementations. This paper presents a data-driven approach to automatically adapt artificial-currency tolls within repetitive-game settings. We first consider a parallel-arc setting whereby users commute on a daily basis from a unique origin to a unique destination, choosing a route in exchange of an artificial-currency price or reward while accounting for the impact of the choices of the other users on travel discomfort. Second, we devise a model-based reinforcement learning controller that autonomously learns the optimal pricing policy by interacting with the proposed framework considering the closeness of the observed aggregate flows to a desired system-optimal distribution as a reward function. Our numerical results show that the proposed data-driven pricing scheme can effectively align the users' flows with the system optimum, significantly reducing the societal costs with respect to the uncontrolled flows (by about 15% and 25% depending on the scenario), and respond to environmental changes in a robust and efficient manner.  ( 2 min )

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks, motivating the use of large-scale dataset for other relevant tasks. We propose to pretrain neural networks on a dataset of 86 millions of molecules with atom charges and 3D geometries as inputs and molecular energies as labels. Experiments show that, compared to training from scratch, fine-tuning the pretrained model can significantly improve the performance for seven molecular property prediction tasks and two force field tasks. We also demonstrate that the learned representations from the pretrained model contain adequate information about molecular structures, by showing that linear probing of the representations can predict many molecular information including atom types, interatomic distances, class of molecular scaffolds, and existence of molecular fragments. Our results show that supervised pretraining is a promising research direction in molecular modeling  ( 2 min )

We introduce \textit{Nocturne}, a new 2D driving simulator for investigating multi-agent coordination under partial observability. The focus of Nocturne is to enable research into inference and theory of mind in real-world multi-agent settings without the computational overhead of computer vision and feature extraction from images. Agents in this simulator only observe an obstructed view of the scene, mimicking human visual sensing constraints. Unlike existing benchmarks that are bottlenecked by rendering human-like observations directly using a camera input, Nocturne uses efficient intersection methods to compute a vectorized set of visible features in a C++ back-end, allowing the simulator to run at $2000+$ steps-per-second. Using open-source trajectory and map data, we construct a simulator to load and replay arbitrary trajectories and scenes from real-world driving data. Using this environment, we benchmark reinforcement-learning and imitation-learning agents and demonstrate that the agents are quite far from human-level coordination ability and deviate significantly from the expert trajectories.

Learning to cooperate with other agents is challenging when those agents also possess the ability to adapt to our own behavior. Practical and theoretical approaches to learning in cooperative settings typically assume that other agents' behaviors are stationary, or else make very specific assumptions about other agents' learning processes. The goal of this work is to understand whether we can reliably learn to cooperate with other agents without such restrictive assumptions, which are unlikely to hold in real-world applications. Our main contribution is a set of impossibility results, which show that no learning algorithm can reliably learn to cooperate with all possible adaptive partners in a repeated matrix game, even if that partner is guaranteed to cooperate with some stationary strategy. Motivated by these results, we then discuss potential alternative assumptions which capture the idea that an adaptive partner will only adapt rationally to our behavior.

Recent developments in deep learning-based methods demonstrated its potential to predict the 3D protein structures using inputs such as protein sequences, Cryo-Electron microscopy (Cryo-EM) images of proteins, etc. However, these methods struggle to predict the protein complexes (PC), structures with more than one protein. In this work, we explore the atomic force microscope (AFM) assisted deep learning-based methods to predict the 3D structure of PCs. The images produced by AFM capture the protein structure in different and random orientations. These multi-view images can help train the neural network to predict the 3D structure of protein complexes. However, obtaining the dataset of actual AFM images is time-consuming and not a pragmatic task. We propose a virtual AFM imaging pipeline that takes a 'PDB' protein file and generates multi-view 2D virtual AFM images using volume rendering techniques. With this, we created a dataset of around 8K proteins. We train a neural network for 3D reconstruction called Pix2Vox++ using the synthesized multi-view 2D AFM images dataset. We compare the predicted structure obtained using a different number of views and get the intersection over union (IoU) value of 0.92 on the training dataset and 0.52 on the validation dataset. We believe this approach will lead to better prediction of the structure of protein complexes.

Few-shot learning is a rapidly evolving area of research in machine learning where the goal is to classify unlabeled data with only one or "a few" labeled exemplary samples. Neural networks are typically trained to minimize a distance metric between labeled exemplary samples and a query set. Early few-shot approaches use an episodic training process to sub-sample the training data into few-shot batches. This training process matches the sub-sampling done on evaluation. Recently, conventional supervised training coupled with a cosine distance has achieved superior performance for few-shot. Despite the diversity of few-shot approaches over the past decade, most methods still rely on the cosine or Euclidean distance layer between the latent features of the trained network. In this work, we investigate the distributions of trained few-shot features and demonstrate that they can be roughly approximated as exponential distributions. Under this assumption of an exponential distribution, we propose a new maximum log-likelihood metric for few-shot architectures. We demonstrate that the proposed metric achieves superior performance accuracy w.r.t. conventional similarity metrics (e.g., cosine, Euclidean, etc.), and achieve state-of-the-art inductive few-shot performance. Further, additional gains can be achieved by carefully combining multiple metrics and neither of our methods require post-processing feature transformations, which are common to many algorithms. Finally, we demonstrate a novel iterative algorithm designed around our maximum log-likelihood approach that achieves state-of-the-art transductive few-shot performance when the evaluation data is imbalanced. We have made our code publicly available at https://github.com/samuelhess/MLL_FSL/.

In vision and linguistics; the main input modalities are facial expressions, speech patterns, and the words uttered. The issue with analysis of any one mode of expression (Visual, Verbal or Vocal) is that lot of contextual information can get lost. This asks researchers to inspect multiple modalities to get a thorough understanding of the cross-modal dependencies and temporal context of the situation to analyze the expression. This work attempts at preserving the long-range dependencies within and across different modalities, which would be bottle-necked by the use of recurrent networks and adds the concept of delta-attention to focus on local differences per modality to capture the idiosyncrasy of different people. We explore a cross-attention fusion technique to get the global view of the emotion expressed through these delta-self-attended modalities, in order to fuse all the local nuances and global context together. The addition of attention is new to the multi-modal fusion field and currently being scrutinized for on what stage the attention mechanism should be used, this work achieves competitive accuracy for overall and per-class classification which is close to the current state-of-the-art with almost half number of parameters.

Bayesian inference can quantify uncertainty in the predictions of neural networks using posterior distributions for model parameters and network output. By looking at these posterior distributions, one can separate the origin of uncertainty into aleatoric and epistemic. We use the joint distribution of predictive uncertainty and epistemic uncertainty to quantify how this interpretation of uncertainty depends upon model architecture, dataset complexity, and data distributional shifts in image classification tasks. We conclude that the origin of uncertainty is subjective to each neural network and that the quantification of the induced uncertainty from data distributional shifts depends on the complexity of the underlying dataset. Furthermore, we show that the joint distribution of predictive and epistemic uncertainty can be used to identify data domains where the model is most accurate. To arrive at these results, we use two common posterior approximation methods, Monte-Carlo dropout and deep ensembles, for fully-connected, convolutional and attention-based neural networks.

We present two solutions to sentence-level SLR. Sentence-level SLR required mapping videos of sign language sentences to sequences of gloss labels. Connectionist Temporal Classification (CTC) has been used as the classifier level of both models. CTC is used to avoid pre-segmenting the sentences into individual words. The first model is an LRCN-based model, and the second model is a Multi-Cue Network. LRCN is a model in which a CNN as a feature extractor is applied to each frame before feeding them into an LSTM. In the first approach, no prior knowledge has been leveraged. Raw frames are fed into an 18-layer LRCN with a CTC on top. In the second approach, three main characteristics (hand shape, hand position, and hand movement information) associated with each sign have been extracted using Mediapipe. 2D landmarks of hand shape have been used to create the skeleton of the hands and then are fed to a CONV-LSTM model. Hand locations and hand positions as relative distance to head are fed to separate LSTMs. All three sources of information have been then integrated into a Multi-Cue network with a CTC classification layer. We evaluated the performance of proposed models on RWTH-PHOENIX-Weather. After performing an excessive search on model hyper-parameters such as the number of feature maps, input size, batch size, sequence length, LSTM memory cell, regularization, and dropout, we were able to achieve 35 Word Error Rate (WER).  ( 2 min )

Various research domains use machine learning approaches because they can solve complex tasks by learning from data. Deploying machine learning models, however, is not trivial and developers have to implement complete solutions which are often installed locally and include Graphical User Interfaces (GUIs). Distributing software to various users on-site has several problems. Therefore, we propose a concept to deploy software in the cloud. There are several frameworks available based on Representational State Transfer (REST) which can be used to implement cloud-based machine learning services. However, machine learning services for scientific users have special requirements that state-of-the-art REST frameworks do not cover completely. We contribute an EasyMLServe software framework to deploy machine learning services in the cloud using REST interfaces and generic local or web-based GUIs. Furthermore, we apply our framework on two real-world applications, \ie, energy time-series forecasting and cell instance segmentation. The EasyMLServe framework and the use cases are available on GitHub.

Minimal changes to neural architectures (e.g. changing a single hyperparameter in a key layer), can lead to significant gains in predictive performance in Convolutional Neural Networks (CNNs). In this work, we present a new approach to receptive field analysis that can yield these types of theoretical and empirical performance gains across twenty well-known CNN architectures examined in our experiments. By further developing and formalizing the analysis of receptive field expansion in convolutional neural networks, we can predict unproductive layers in an automated manner before ever training a model. This allows us to optimize the parameter-efficiency of a given architecture at low cost. Our method is computationally simple and can be done in an automated manner or even manually with minimal effort for most common architectures. We demonstrate the effectiveness of this approach by increasing parameter efficiency across past and current top-performing CNN-architectures. Specifically, our approach is able to improve ImageNet1K performance across a wide range of well-known, state-of-the-art (SOTA) model classes, including: VGG Nets, MobileNetV1, MobileNetV3, NASNet A (mobile), MnasNet, EfficientNet, and ConvNeXt - leading to a new SOTA result for each model class.

The DEtection TRansformer (DETR) approach, which uses a transformer encoder-decoder architecture and a set-based global loss, has become a building block in many transformer based applications. However, as originally presented, the assignment cost and the global loss are not aligned, i.e., reducing the former is likely but not guaranteed to reduce the latter. And the issue of gradient is ignored when a combinatorial solver such as Hungarian is used. In this paper we show that the global loss can be expressed as the sum of an assignment-independent term, and an assignment-dependent term which can be used to define the assignment cost matrix. Recent results on generalized gradients of optimal assignment cost with respect to parameters of an assignment problem are then used to define generalized gradients of the loss with respect to network parameters, and backpropagation is carried out properly. Our experiments using the same loss weights show interesting convergence properties and a potential for further performance improvements.

A few models have tried to tackle the link prediction problem, also known as knowledge graph completion, by embedding knowledge graphs in comparably lower dimensions. However, the state-of-the-art results are attained at the cost of considerably increasing the dimensionality of embeddings which causes scalability issues in the case of huge knowledge bases. Transformers have been successfully used recently as powerful encoders for knowledge graphs, but available models still have scalability issues. To address this limitation, we introduce a Transformer-based model to gain expressive low-dimensional embeddings. We utilize a large number of self-attention heads as the key to applying query-dependent projections to capture mutual information between entities and relations. Empirical results on WN18RR and FB15k-237 as standard link prediction benchmarks demonstrate that our model has favorably comparable performance with the current state-of-the-art models. Notably, we yield our promising results with a significant reduction of 66.9% in the dimensionality of embeddings compared to the five best recent state-of-the-art competitors on average.

Photo Rater is a computer vision project that uses neural networks to help photographers select the best photo among those that are taken based on the same scene. This process is usually referred to as "culling" in photography, and it can be tedious and time-consuming if done manually. Photo Rater utilizes three separate neural networks to complete such a task: one for general image quality assessment, one for classifying whether the photo is blurry (either due to unsteady hands or out-of-focusness), and one for assessing general aesthetics (including the composition of the photo, among others). After feeding the image through each neural network, Photo Rater outputs a final score for each image, ranking them based on this score and presenting it to the user.

Hyperparameter tuning is one of the the most time-consuming parts in machine learning. Despite the existence of modern optimization algorithms that minimize the number of evaluations needed, evaluations of a single setting may still be expensive. Usually a resampling technique is used, where the machine learning method has to be fitted a fixed number of k times on different training datasets. The respective mean performance of the k fits is then used as performance estimator. Many hyperparameter settings could be discarded after less than k resampling iterations if they are clearly inferior to high-performing settings. However, resampling is often performed until the very end, wasting a lot of computational effort. To this end, we propose the Sequential Random Search (SQRS) which extends the regular random search algorithm by a sequential testing procedure aimed at detecting and eliminating inferior parameter configurations early. We compared our SQRS with regular random search using multiple publicly available regression and classification datasets. Our simulation study showed that the SQRS is able to find similarly well-performing parameter settings while requiring noticeably fewer evaluations. Our results underscore the potential for integrating sequential tests into hyperparameter tuning.

Current supervised visual detectors, though impressive within their training distribution, often fail to segment out-of-distribution scenes into their constituent entities. Recent test-time adaptation methods use auxiliary self-supervised losses to adapt the network parameters to each test example independently and have shown promising results towards generalization outside the training distribution for the task of image classification. In our work, we find evidence that these losses can be insufficient for instance segmentation tasks, without also considering architectural inductive biases. For image segmentation, recent slot-centric generative models break such dependence on supervision by attempting to segment scenes into entities in a self-supervised manner by reconstructing pixels. Drawing upon these two lines of work, we propose Slot-TTA, a semi-supervised instance segmentation model equipped with a slot-centric inductive bias, that is adapted per scene at test time through gradient descent on reconstruction or novel view synthesis objectives. We show that test-time adaptation in Slot-TTA greatly improves instance segmentation in out-of-distribution scenes. We evaluate Slot-TTA in several 3D and 2D scene instance segmentation benchmarks and show substantial out-of-distribution performance improvements against state-of-the-art supervised feed-forward detectors and self-supervised test-time adaptation methods.  ( 2 min )

We study the problem of how efficiently, in terms of the number of parameters, deep neural networks with the ReLU activation function can approximate functions in the Sobolev space $W^s(L_q(\Omega))$ on a bounded domain $\Omega$, where the error is measured in $L_p(\Omega)$. This problem is important for studying the application of neural networks in scientific computing and has previously been solved only in the case $p=q=\infty$. Our contribution is to provide a solution for all $1\leq p,q\leq \infty$ and $s > 0$. Our results show that deep ReLU networks significantly outperform classical methods of approximation, but that this comes at the cost of parameters which are not encodable.  ( 2 min )

This paper presents a computationally efficient variant of gradient boosting for multi-class classification and multi-output regression tasks. Standard gradient boosting uses a 1-vs-all strategy for classifications tasks with more than two classes. This strategy translates in that one tree per class and iteration has to be trained. In this work, we propose the use of multi-output regressors as base models to handle the multi-class problem as a single task. In addition, the proposed modification allows the model to learn multi-output regression problems. An extensive comparison with other multi-ouptut based gradient boosting methods is carried out in terms of generalization and computational efficiency. The proposed method showed the best trade-off between generalization ability and training and predictions speeds.

Hyperparameter optimization (HPO) is crucial for strong performance of deep learning algorithms. A widely-used versatile HPO method is a variant of Bayesian optimization called tree-structured Parzen estimator (TPE), which splits data into good and bad groups and uses the density ratio of those groups as an acquisition function (AF). However, real-world applications often have some constraints, such as memory requirements, or latency. In this paper, we present an extension of TPE to constrained optimization (c-TPE) via simple factorization of AFs. The experiments demonstrate c-TPE is robust to various constraint levels and exhibits the best average rank performance among existing methods with statistical significance on search spaces with categorical parameters on 81 settings.

Acquiring food items with a fork poses an immense challenge to a robot-assisted feeding system, due to the wide range of material properties and visual appearances present across food groups. Deformable foods necessitate different skewering strategies than firm ones, but inferring such characteristics for several previously unseen items on a plate remains nontrivial. Our key insight is to leverage visual and haptic observations during interaction with an item to rapidly and reactively plan skewering motions. We learn a generalizable, multimodal representation for a food item from raw sensory inputs which informs the optimal skewering strategy. Given this representation, we propose a zero-shot framework to sense visuo-haptic properties of a previously unseen item and reactively skewer it, all within a single interaction. Real-robot experiments with foods of varying levels of visual and textural diversity demonstrate that our multimodal policy outperforms baselines which do not exploit both visual and haptic cues or do not reactively plan. Across 6 plates of different food items, our proposed framework achieves 71\% success over 69 skewering attempts total. Supplementary material, datasets, code, and videos can be found on our $\href{https://sites.google.com/view/hapticvisualnet-corl22/home}{website}$.

Skillful streamflow forecasts can inform decisions in various areas of water policy and management. We integrate numerical weather prediction ensembles, distributed hydrological model and machine learning to generate ensemble streamflow forecasts at medium-range lead times (1 - 7 days). We demonstrate a case study for machine learning applications in postprocessing ensemble streamflow forecasts in the Upper Susquehanna River basin in the eastern United States. Our results show that the machine learning postprocessor can improve streamflow forecasts relative to low complexity forecasts (e.g., climatological and temporal persistence) as well as standalone hydrometeorological modeling and neural network. The relative gain in forecast skill from postprocessor is generally higher at medium-range timescales compared to shorter lead times; high flows compared to low-moderate flows, and warm-season compared to cool ones. Overall, our results highlight the benefits of machine learning in many aspects for improving both the skill and reliability of streamflow forecasts.

Although sketch-to-photo retrieval has a wide range of applications, it is costly to obtain paired and rich-labeled ground truth. Differently, photo retrieval data is easier to acquire. Therefore, previous works pre-train their models on rich-labeled photo retrieval data (i.e., source domain) and then fine-tune them on the limited-labeled sketch-to-photo retrieval data (i.e., target domain). However, without co-training source and target data, source domain knowledge might be forgotten during the fine-tuning process, while simply co-training them may cause negative transfer due to domain gaps. Moreover, identity label spaces of source data and target data are generally disjoint and therefore conventional category-level Domain Adaptation (DA) is not directly applicable. To address these issues, we propose an Instance-level Heterogeneous Domain Adaptation (IHDA) framework. We apply the fine-tuning strategy for identity label learning, aiming to transfer the instance-level knowledge in an inductive transfer manner. Meanwhile, labeled attributes from the source data are selected to form a shared label space for source and target domains. Guided by shared attributes, DA is utilized to bridge cross-dataset domain gaps and heterogeneous domain gaps, which transfers instance-level knowledge in a transductive transfer manner. Experiments show that our method has set a new state of the art on three sketch-to-photo image retrieval benchmarks without extra annotations, which opens the door to train more effective models on limited-labeled heterogeneous image retrieval tasks. Related codes are available at \url{https://github.com/fandulu/IHDA.

We propose a globally-accelerated, first-order method for the optimization of smooth and (strongly or not) geodesically-convex functions in a wide class of Hadamard manifolds. We achieve the same convergence rates as Nesterov's accelerated gradient descent, up to a multiplicative geometric penalty and log factors. Crucially, we can enforce our method to stay within a compact set we define. Prior fully accelerated works \textit{resort to assuming} that the iterates of their algorithms stay in some pre-specified compact set, except for two previous methods of limited applicability. For our manifolds, this solves the open question in [KY22] about obtaining global general acceleration without iterates assumptively staying in the feasible set.

A recent goal in the theory of deep learning is to identify how neural networks can escape the "lazy training," or Neural Tangent Kernel (NTK) regime, where the network is coupled with its first order Taylor expansion at initialization. While the NTK is minimax optimal for learning dense polynomials (Ghorbani et al, 2021), it cannot learn features, and hence has poor sample complexity for learning many classes of functions including sparse polynomials. Recent works have thus aimed to identify settings where gradient based algorithms provably generalize better than the NTK. One such example is the "QuadNTK" approach of Bai and Lee (2020), which analyzes the second-order term in the Taylor expansion. Bai and Lee (2020) show that the second-order term can learn sparse polynomials efficiently; however, it sacrifices the ability to learn general dense polynomials. In this paper, we analyze how gradient descent on a two-layer neural network can escape the NTK regime by utilizing a spectral characterization of the NTK (Montanari and Zhong, 2020) and building on the QuadNTK approach. We first expand upon the spectral analysis to identify "good" directions in parameter space in which we can move without harming generalization. Next, we show that a wide two-layer neural network can jointly use the NTK and QuadNTK to fit target functions consisting of a dense low-degree term and a sparse high-degree term -- something neither the NTK nor the QuadNTK can do on their own. Finally, we construct a regularizer which encourages our parameter vector to move in the "good" directions, and show that gradient descent on the regularized loss will converge to a global minimizer, which also has low test error. This yields an end to end convergence and generalization guarantee with provable sample complexity improvement over both the NTK and QuadNTK on their own.

During the outbreak of COVID-19 pandemic, several research areas joined efforts to mitigate the damages caused by SARS-CoV-2. In this paper we present an interpretability analysis of a convolutional neural network based model for COVID-19 detection in audios. We investigate which features are important for model decision process, investigating spectrograms, F0, F0 standard deviation, sex and age. Following, we analyse model decisions by generating heat maps for the trained models to capture their attention during the decision process. Focusing on a explainable Inteligence Artificial approach, we show that studied models can taken unbiased decisions even in the presence of spurious data in the training set, given the adequate preprocessing steps. Our best model has 94.44% of accuracy in detection, with results indicating that models favors spectrograms for the decision process, particularly, high energy areas in the spectrogram related to prosodic domains, while F0 also leads to efficient COVID-19 detection.

Artificial intelligence (AI) in radiology has made great strides in recent years, but many hurdles remain. Overfitting and lack of generalizability represent important ongoing challenges hindering accurate and dependable clinical deployment. If AI algorithms can avoid overfitting and achieve true generalizability, they can go from the research realm to the forefront of clinical work. Recently, small data AI approaches such as deep neuroevolution (DNE) have avoided overfitting small training sets. We seek to address both overfitting and generalizability by applying DNE to a virtually pooled data set consisting of images from various institutions. Our use case is classifying neuroblastoma brain metastases on MRI. Neuroblastoma is well-suited for our goals because it is a rare cancer. Hence, studying this pediatric disease requires a small data approach. As a tertiary care center, the neuroblastoma images in our local Picture Archiving and Communication System (PACS) are largely from outside institutions. These multi-institutional images provide a heterogeneous data set that can simulate real world clinical deployment. As in prior DNE work, we used a small training set, consisting of 30 normal and 30 metastasis-containing post-contrast MRI brain scans, with 37% outside images. The testing set was enriched with 83% outside images. DNE converged to a testing set accuracy of 97%. Hence, the algorithm was able to predict image class with near-perfect accuracy on a testing set that simulates real-world data. Hence, the work described here represents a considerable contribution toward clinically feasible AI.

Recently, a new distributed learning scheme called Federated Learning (FL) has been introduced. FL is designed so that server never collects user-owned data meaning it is great at preserving privacy. FL's process starts with the server sending a model to clients, then the clients train that model using their data and send the updated model back to the server. Afterward, the server aggregates all the updates and modifies the global model. This process is repeated until the model converges. This study focuses on an FL setting called cross-device FL, which trains based on a large number of clients. Since many devices may be unavailable in cross-device FL, and communication between the server and all clients is extremely costly, only a fraction of clients gets selected for training at each round. In vanilla FL, clients are selected randomly, which results in an acceptable accuracy but is not ideal from the overall training time perspective, since some clients are slow and can cause some training rounds to be slow. If only fast clients get selected the learning would speed up, but it will be biased toward only the fast clients' data, and the accuracy degrades. Consequently, new client selection techniques have been proposed to improve the training time by considering individual clients' resources and speed. This paper introduces the first availability-aware selection strategy called MDA. The results show that our approach makes learning faster than vanilla FL by up to 6.5%. Moreover, we show that resource heterogeneity-aware techniques are effective but can become even better when combined with our approach, making it faster than the state-of-the-art selectors by up to 16%. Lastly, our approach selects more unique clients for training compared to client selectors that only select fast clients, which reduces our technique's bias.

We consider a constrained, pure exploration, stochastic multi-armed bandit formulation under a fixed budget. Each arm is associated with an unknown, possibly multi-dimensional distribution and is described by multiple attributes that are a function of this distribution. The aim is to optimize a particular attribute subject to user-defined constraints on the other attributes. This framework models applications such as financial portfolio optimization, where it is natural to perform risk-constrained maximization of mean return. We assume that the attributes can be estimated using samples from the arms' distributions and that these estimators satisfy suitable concentration inequalities. We propose an algorithm called \textsc{Constrained-SR} based on the Successive Rejects framework, which recommends an optimal arm and flags the instance as being feasible or infeasible. A key feature of this algorithm is that it is designed on the basis of an information theoretic lower bound for two-armed instances. We characterize an instance-dependent upper bound on the probability of error under \textsc{Constrained-SR}, that decays exponentially with respect to the budget. We further show that the associated decay rate is nearly optimal relative to an information theoretic lower bound in certain special cases.

Media news are making a large part of public opinion and, therefore, must not be fake. News on web sites, blogs, and social media must be analyzed before being published. In this paper, we present linguistic characteristics of media news items to differentiate between fake news and real news using machine learning algorithms. Neural fake news generation, headlines created by machines, semantic incongruities in text and image captions generated by machine are other types of fake news problems. These problems use neural networks which mainly control distributional features rather than evidence. We propose applying correlation between features set and class, and correlation among the features to compute correlation attribute evaluation metric and covariance metric to compute variance of attributes over the news items. Features unique, negative, positive, and cardinal numbers with high values on the metrics are observed to provide a high area under the curve (AUC) and F1-score.  ( 2 min )

We investigate top-$m$ arm identification, a basic problem in bandit theory, in a multi-agent learning model in which agents collaborate to learn an objective function. We are interested in designing collaborative learning algorithms that achieve maximum speedup (compared to single-agent learning algorithms) using minimum communication cost, as communication is frequently the bottleneck in multi-agent learning. We give both algorithmic and impossibility results, and conduct a set of experiments to demonstrate the effectiveness of our algorithms.  ( 2 min )

With the rapid development of information technologies, centralized data processing is subject to many limitations, such as computational overheads, communication delays, and data privacy leakage. Decentralized data processing over networked terminal nodes becomes an important technology in the era of big data. Dictionary learning is a powerful representation learning method to exploit the low-dimensional structure from the high-dimensional data. By exploiting the low-dimensional structure, the storage and the processing overhead of data can be effectively reduced. In this paper, we propose a novel decentralized complete dictionary learning algorithm, which is based on $\ell^{4}$-norm maximization. Compared with existing decentralized dictionary learning algorithms, comprehensive numerical experiments show that the novel algorithm has significant advantages in terms of per-iteration computational complexity, communication cost, and convergence rate in many scenarios. Moreover, a rigorous theoretical analysis shows that the dictionaries learned by the proposed algorithm can converge to the one learned by a centralized dictionary learning algorithm at a linear rate with high probability under certain conditions.

Classifiers and generators have long been separated. We break down this separation and showcase that conventional neural network classifiers can generate high-quality images of a large number of categories, being comparable to the state-of-the-art generative models (e.g., DDPMs and GANs). We achieve this by computing the partial derivative of the classification loss function with respect to the input to optimize the input to produce an image. Since it is widely known that directly optimizing the inputs is similar to targeted adversarial attacks incapable of generating human-meaningful images, we propose a mask-based stochastic reconstruction module to make the gradients semantic-aware to synthesize plausible images. We further propose a progressive-resolution technique to guarantee fidelity, which produces photorealistic images. Furthermore, we introduce a distance metric loss and a non-trivial distribution loss to ensure classification neural networks can synthesize diverse and high-fidelity images. Using traditional neural network classifiers, we can generate good-quality images of 256$\times$256 resolution on ImageNet. Intriguingly, our method is also applicable to text-to-image generation by regarding image-text foundation models as generalized classifiers. Proving that classifiers have learned the data distribution and are ready for image generation has far-reaching implications, for classifiers are much easier to train than generative models like DDPMs and GANs. We don't even need to train classification models because tons of public ones are available for download. Also, this holds great potential for the interpretability and robustness of classifiers.

Generative adversarial nets (GANs) have been remarkably successful at learning to sample from distributions specified by a given dataset, particularly if the given dataset is reasonably large compared to its dimensionality. However, given limited data, classical GANs have struggled, and strategies like output-regularization, data-augmentation, use of pre-trained models and pruning have been shown to lead to improvements. Notably, the applicability of these strategies is 1) often constrained to particular settings, e.g., availability of a pretrained GAN; or 2) increases training time, e.g., when using pruning. In contrast, we propose a Discriminator gradIent Gap regularized GAN (DigGAN) formulation which can be added to any existing GAN. DigGAN augments existing GANs by encouraging to narrow the gap between the norm of the gradient of a discriminator's prediction w.r.t.\ real images and w.r.t.\ the generated samples. We observe this formulation to avoid bad attractors within the GAN loss landscape, and we find DigGAN to significantly improve the results of GAN training when limited data is available. Code is available at \url{https://github.com/AilsaF/DigGAN}.

We study the problem of learning a linear system model from the observations of $M$ clients. The catch: Each client is observing data from a different dynamical system. This work addresses the question of how multiple clients collaboratively learn dynamical models in the presence of heterogeneity. We pose this problem as a federated learning problem and characterize the tension between achievable performance and system heterogeneity. Furthermore, our federated sample complexity result provides a constant factor improvement over the single agent setting. Finally, we describe a meta federated learning algorithm, FedSysID, that leverages existing federated algorithms at the client level.

Recently, differentiable volume rendering in neural radiance fields (NeRF) has gained a lot of popularity, and its variants have attained many impressive results. However, existing methods usually assume the scene is a homogeneous volume so that a ray is cast along the straight path. In this work, the scene is instead a heterogeneous volume with a piecewise-constant refractive index, where the path will be curved if it intersects the different refractive indices. For novel view synthesis of refractive objects, our NeRF-based framework aims to optimize the radiance fields of bounded volume and boundary from multi-view posed images with refractive object silhouettes. To tackle this challenging problem, the refractive index of a scene is reconstructed from silhouettes. Given the refractive index, we extend the stratified and hierarchical sampling techniques in NeRF to allow drawing samples along a curved path tracked by the Eikonal equation. The results indicate that our framework outperforms the state-of-the-art method both quantitatively and qualitatively, demonstrating better performance on the perceptual similarity metric and an apparent improvement in the rendering quality on several synthetic and real scenes.

In this work, we present a rigorous end-to-end control strategy for autonomous vehicles aimed at minimizing lap times in a time attack racing event. We also introduce AutoRACE Simulator developed as a part of this research project, which was employed to simulate accurate vehicular and environmental dynamics along with realistic audio-visual effects. We adopted a hybrid imitation-reinforcement learning architecture and crafted a novel reward function to train a deep neural network policy to drive (using imitation learning) and race (using reinforcement learning) a car autonomously in less than 20 hours. Deployment results were reported as a direct comparison of 10 autonomous laps against 100 manual laps by 10 different human players. The autonomous agent not only exhibited superior performance by gaining 0.96 seconds over the best manual lap, but it also dominated the human players by 1.46 seconds with regard to the mean lap time. This dominance could be justified in terms of better trajectory optimization and lower reaction time of the autonomous agent.

A master face is a face image that passes face-based identity authentication for a high percentage of the population. These faces can be used to impersonate, with a high probability of success, any user, without having access to any user information. We optimize these faces for 2D and 3D face verification models, by using an evolutionary algorithm in the latent embedding space of the StyleGAN face generator. For 2D face verification, multiple evolutionary strategies are compared, and we propose a novel approach that employs a neural network to direct the search toward promising samples, without adding fitness evaluations. The results we present demonstrate that it is possible to obtain a considerable coverage of the identities in the LFW or RFW datasets with less than 10 master faces, for six leading deep face recognition systems. In 3D, we generate faces using the 2D StyleGAN2 generator and predict a 3D structure using a deep 3D face reconstruction network. When employing two different 3D face recognition systems, we are able to obtain a coverage of 40%-50%. Additionally, we present the generation of paired 2D RGB and 3D master faces, which simultaneously match 2D and 3D models with high impersonation rates.

Decentralized Finance (DeFi) is a system of financial products and services built and delivered through smart contracts on various blockchains. In the past year, DeFi has gained popularity and market capitalization. However, it has also been connected to crime, in particular, various types of securities violations. The lack of Know Your Customer requirements in DeFi poses challenges to governments trying to mitigate potential offending in this space. This study aims to uncover whether this problem is suited to a machine learning approach, namely, whether we can identify DeFi projects potentially engaging in securities violations based on their tokens' smart contract code. We adapt prior work on detecting specific types of securities violations across Ethereum, building classifiers based on features extracted from DeFi projects' tokens' smart contract code. The final logistic regression model achieves a 98.9% F-1 score; the final random forest classifier achieves a 98.6% F1-score. From further feature-level analysis, we find a single feature makes this a highly detectable problem. The high reliance on a single feature means that, at this stage, a complex machine learning model may not be necessary or desirable for this problem. However, this may change as DeFi securities violations become more sophisticated. Another contribution of our study is a new dataset, comprised of (a) a verified ground truth dataset for tokens involved in securities violations and (b) a set of legitimate tokens from a reputable DeFi aggregator. This paper further discusses the potential use of a model like ours by prosecutors in enforcement efforts and connects it to the wider legal context.

Machine Learning algorithms have had a profound impact on the field of computer science over the past few decades. These algorithms performance is greatly influenced by the representations that are derived from the data in the learning process. The representations learned in a successful learning process should be concise, discrete, meaningful, and able to be applied across a variety of tasks. A recent effort has been directed toward developing Deep Learning models, which have proven to be particularly effective at capturing high-dimensional, non-linear, and multi-modal characteristics. In this work, we discuss the principles and developments that have been made in the process of learning representations, and converting them into desirable applications. In addition, for each framework or model, the key issues and open challenges, as well as the advantages, are examined.

In this technical note, we introduce an improved variant of nearest neighbors for counterfactual inference in panel data settings where multiple units are assigned multiple treatments over multiple time points, each sampled with constant probabilities. We call this estimator a doubly robust nearest neighbor estimator and provide a high probability non-asymptotic error bound for the mean parameter corresponding to each unit at each time. Our guarantee shows that the doubly robust estimator provides a (near-)quadratic improvement in the error compared to nearest neighbor estimators analyzed in prior work for these settings.

Objectives: Early detection of liver fibrosis can help cure the disease or prevent disease progression. We perform a comprehensive study of machine learning-based fibrosis detection in CT images using radiomic features to develop a non-invasive approach to fibrosis detection. Methods: Two sets of radiomic features were extracted from spherical ROIs in CT images of 182 patients who underwent simultaneous liver biopsy and CT examinations, one set corresponding to biopsy locations and another distant from biopsy locations. Combinations of contrast, normalization, machine learning model, feature selection method, bin width, and kernel radius were investigated, each of which were trained and evaluated 100 times with randomized development and test cohorts. The best settings were evaluated based on their mean test AUC and the best features were determined based on their frequency among the best settings. Results: Logistic regression models with NC images normalized using Gamma correction with $\gamma = 1.5$ performed best for fibrosis detection. Boruta was the best for radiomic feature selection method. Training a model using these optimal settings and features consisting of first order energy, first order kurtosis, and first order skewness, resulted in a model that achieved mean test AUCs of 0.7549 and 0.7166 on biopsy-based and non-biopsy ROIs respectively, outperforming a baseline and best models found during the initial study. Conclusions: Logistic regression models trained on radiomic features from NC images normalized using Gamma correction with $\gamma = 1.5$ that underwent Boruta feature selection are effective for liver fibrosis detection. Energy, kurtosis, and skewness are particularly effective features for fibrosis detection.

Transformers have become one of the dominant architectures in the field of computer vision. However, there are yet several challenges when applying such architectures to video data. Most notably, these models struggle to model the temporal patterns of video data effectively. Directly targeting this issue, we introduce PatchBlender, a learnable blending function that operates over patch embeddings across the temporal dimension of the latent space. We show that our method is successful at enabling vision transformers to encode the temporal component of video data. On Something-Something v2 and MOVi-A, we show that our method improves the performance of a ViT-B. PatchBlender has the advantage of being compatible with almost any Transformer architecture and since it is learnable, the model can adaptively turn on or off the prior. It is also extremely lightweight compute-wise, 0.005% the GFLOPs of a ViT-B.

Civilizations have tried to make drinking water safe to consume for thousands of years. The process of determining water contaminants has evolved with the complexity of the contaminants due to pesticides and heavy metals. The routine procedure to determine water safety is to use targeted analysis which searches for specific substances from some known list; however, we do not explicitly know which substances should be on this list. Before experimentally determining which substances are contaminants, how do we answer the sampling problem of identifying all the substances in the water? Here, we present an approach that builds on the work of Jaanus Liigand et al., which used non-targeted analysis that conducts a broader search on the sample to develop a random-forest regression model, to predict the names of all the substances in a sample, as well as their respective concentrations[1]. This work utilizes techniques from dimensionality reduction and linear decompositions to present a more accurate model using data from the European Massbank Metabolome Library to produce a global list of chemicals that researchers can then identify and test for when purifying water.

Ordinal optimization (OO) is a widely-studied technique for optimizing discrete-event dynamic systems (DEDS). It evaluates the performance of the system designs in a finite set by sampling and aims to correctly make ordinal comparison of the designs. A well-known method in OO is the optimal computing budget allocation (OCBA). It builds the optimality conditions for the number of samples allocated to each design, and the sample allocation that satisfies the optimality conditions is shown to asymptotically maximize the probability of correct selection for the best design. In this paper, we investigate two popular OCBA algorithms. With known variances for samples of each design, we characterize their convergence rates with respect to different performance measures. We first demonstrate that the two OCBA algorithms achieve the optimal convergence rate under measures of probability of correct selection and expected opportunity cost. It fills the void of convergence analysis for OCBA algorithms. Next, we extend our analysis to the measure of cumulative regret, a main measure studied in the field of machine learning. We show that with minor modification, the two OCBA algorithms can reach the optimal convergence rate under cumulative regret. It indicates the potential of broader use of algorithms designed based on the OCBA optimality conditions.  ( 2 min )

Kernels on graphs have had limited options for node-level problems. To address this, we present a novel, generalized kernel for graphs with node feature data for semi-supervised learning. The kernel is derived from a regularization framework by treating the graph and feature data as two Hilbert spaces. We also show how numerous kernel-based models on graphs are instances of our design. A kernel defined this way has transductive properties, and this leads to improved ability to learn on fewer training points, as well as better handling of highly non-Euclidean data. We demonstrate these advantages using synthetic data where the distribution of the whole graph can inform the pattern of the labels. Finally, by utilizing a flexible polynomial of the graph Laplacian within the kernel, the model also performed effectively in semi-supervised classification on graphs of various levels of homophily.  ( 2 min )

We argue that many properties of fully-connected feedforward neural networks (FCNNs), also called multi-layer perceptrons (MLPs), are explainable from the analysis of a single pair of operations, namely a random projection into a higher-dimensional space than the input, followed by a sparsification operation. For convenience, we call this pair of successive operations expand-and-sparsify following the terminology of Dasgupta. We show how expand-and-sparsify can explain the observed phenomena that have been discussed in the literature, such as the so-called Lottery Ticket Hypothesis, the surprisingly good performance of randomly-initialized untrained neural networks, the efficacy of Dropout in training and most importantly, the mysterious generalization ability of overparameterized models, first highlighted by Zhang et al. and subsequently identified even in non-neural network models by Belkin et al.

Ranking and selection (R&S) is a popular model for studying discrete-event dynamic systems. It aims to select the best design (the design with the largest mean performance) from a finite set, where the mean of each design is unknown and has to be learned by samples. Great research efforts have been devoted to this problem in the literature for developing procedures with superior empirical performance and showing their optimality. In these efforts, myopic procedures were popular. They select the best design using a 'naive' mechanism of iteratively and myopically improving an approximation of the objective measure. Although they are based on simple heuristics and lack theoretical support, they turned out highly effective, and often achieved competitive empirical performance compared to procedures that were proposed later and shown to be asymptotically optimal. In this paper, we theoretically analyze these myopic procedures and prove that they also satisfy the optimality conditions of R&S, just like some other popular R&S methods. It explains the good performance of myopic procedures in various numerical tests, and provides good insight into the structure and theoretical development of efficient R&S procedures.

Understanding self-supervised learning is important but challenging. Previous theoretical works study the role of pretraining losses, and view neural networks as general black boxes. However, the recent work of Saunshi et al. argues that the model architecture -- a component largely ignored by previous works -- also has significant influences on the downstream performance of self-supervised learning. In this work, we provide the first theoretical analysis of self-supervised learning that incorporates the effect of inductive biases originating from the model class. In particular, we focus on contrastive learning -- a popular self-supervised learning method that is widely used in the vision domain. We show that when the model has limited capacity, contrastive representations would recover certain special clustering structures that are compatible with the model architecture, but ignore many other clustering structures in the data distribution. As a result, our theory can capture the more realistic setting where contrastive representations have much lower dimensionality than the number of clusters in the data distribution. We instantiate our theory on several synthetic data distributions, and provide empirical evidence to support the theory.

A recent goal in the theory of deep learning is to identify how neural networks can escape the "lazy training," or Neural Tangent Kernel (NTK) regime, where the network is coupled with its first order Taylor expansion at initialization. While the NTK is minimax optimal for learning dense polynomials (Ghorbani et al, 2021), it cannot learn features, and hence has poor sample complexity for learning many classes of functions including sparse polynomials. Recent works have thus aimed to identify settings where gradient based algorithms provably generalize better than the NTK. One such example is the "QuadNTK" approach of Bai and Lee (2020), which analyzes the second-order term in the Taylor expansion. Bai and Lee (2020) show that the second-order term can learn sparse polynomials efficiently; however, it sacrifices the ability to learn general dense polynomials. In this paper, we analyze how gradient descent on a two-layer neural network can escape the NTK regime by utilizing a spectral characterization of the NTK (Montanari and Zhong, 2020) and building on the QuadNTK approach. We first expand upon the spectral analysis to identify "good" directions in parameter space in which we can move without harming generalization. Next, we show that a wide two-layer neural network can jointly use the NTK and QuadNTK to fit target functions consisting of a dense low-degree term and a sparse high-degree term -- something neither the NTK nor the QuadNTK can do on their own. Finally, we construct a regularizer which encourages our parameter vector to move in the "good" directions, and show that gradient descent on the regularized loss will converge to a global minimizer, which also has low test error. This yields an end to end convergence and generalization guarantee with provable sample complexity improvement over both the NTK and QuadNTK on their own.

We consider the problem of recovering the causal structure underlying observations from different experimental conditions when the targets of the interventions in each experiment are unknown. We assume a linear structural causal model with additive Gaussian noise and consider interventions that perturb their targets while maintaining the causal relationships in the system. Different models may entail the same distributions, offering competing causal explanations for the given observations. We fully characterize this equivalence class and offer identifiability results, which we use to derive a greedy algorithm called GnIES to recover the equivalence class of the data-generating model without knowledge of the intervention targets. In addition, we develop a novel procedure to generate semi-synthetic data sets with known causal ground truth but distributions closely resembling those of a real data set of choice. We leverage this procedure and evaluate the performance of GnIES on synthetic, real, and semi-synthetic data sets. Despite the strong Gaussian distributional assumption, GnIES is robust to an array of model violations and competitive in recovering the causal structure in small- to large-sample settings. We provide, in the Python packages "gnies" and "sempler", implementations of GnIES and our semi-synthetic data generation procedure.

Recent work reported the label alignment property in a supervised learning setting: the vector of all labels in the dataset is mostly in the span of the top few singular vectors of the data matrix. Inspired by this observation, we derive a regularization method for unsupervised domain adaptation. Instead of regularizing representation learning as done by popular domain adaptation methods, we regularize the classifier so that the target domain predictions can to some extent ``align" with the top singular vectors of the unsupervised data matrix from the target domain. In a linear regression setting, we theoretically justify the label alignment property and characterize the optimality of the solution of our regularization by bounding its distance to the optimal solution. We conduct experiments to show that our method can work well on the label shift problems, where classic domain adaptation methods are known to fail. We also report mild improvement over domain adaptation baselines on a set of commonly seen MNIST-USPS domain adaptation tasks and on cross-lingual sentiment analysis tasks.

We investigate properties of goodness-of-fit tests based on the Kernel Stein Discrepancy (KSD). We introduce a strategy to construct a test, called KSDAgg, which aggregates multiple tests with different kernels. KSDAgg avoids splitting the data to perform kernel selection (which leads to a loss in test power), and rather maximises the test power over a collection of kernels. We provide non-asymptotic guarantees on the power of KSDAgg: we show it achieves the smallest uniform separation rate of the collection, up to a logarithmic term. For compactly supported densities with bounded model score function, we derive the rate for KSDAgg over restricted Sobolev balls; this rate corresponds to the minimax optimal rate over unrestricted Sobolev balls, up to an iterated logarithmic term. KSDAgg can be computed exactly in practice as it relies either on a parametric bootstrap or on a wild bootstrap to estimate the quantiles and the level corrections. In particular, for the crucial choice of bandwidth of a fixed kernel, it avoids resorting to arbitrary heuristics (such as median or standard deviation) or to data splitting. We find on both synthetic and real-world data that KSDAgg outperforms other state-of-the-art quadratic-time adaptive KSD-based goodness-of-fit testing procedures.

Nesterov's accelerated gradient (AG) is a popular technique to optimize objective functions comprising two components: a convex loss and a penalty function. While AG methods perform well for convex penalties, such as the LASSO, convergence issues may arise when it is applied to nonconvex penalties, such as SCAD. A recent proposal generalizes Nesterov's AG method to the nonconvex setting. The proposed algorithm requires specification of several hyperparameters for its practical application. Aside from some general conditions, there is no explicit rule for selecting the hyperparameters, and how different selection can affect convergence of the algorithm. In this article, we propose a hyperparameter setting based on the complexity upper bound to accelerate convergence, and consider the application of this nonconvex AG algorithm to high-dimensional linear and logistic sparse learning problems. We further establish the rate of convergence and present a simple and useful bound to characterize our proposed optimal damping sequence. Simulation studies show that convergence can be made, on average, considerably faster than that of the conventional proximal gradient algorithm. Our experiments also show that the proposed method generally outperforms the current state-of-the-art methods in terms of signal recovery.

Although disentangled representations are often said to be beneficial for downstream tasks, current empirical and theoretical understanding is limited. In this work, we provide evidence that disentangled representations coupled with sparse base-predictors improve generalization. In the context of multi-task learning, we prove a new identifiability result that provides conditions under which maximally sparse base-predictors yield disentangled representations. Motivated by this theoretical result, we propose a practical approach to learn disentangled representations based on a sparsity-promoting bi-level optimization problem. Finally, we explore a meta-learning version of this algorithm based on group Lasso multiclass SVM base-predictors, for which we derive a tractable dual formulation. It obtains competitive results on standard few-shot classification benchmarks, while each task is using only a fraction of the learned representations.

Score-based generative modelling (SGM) has proven to be a very effective method for modelling densities on finite-dimensional spaces. In this work we propose to extend this methodology to learn generative models over functional spaces. To do so, we represent functional data in spectral space to dissociate the stochastic part of the processes from their space-time part. Using dimensionality reduction techniques we then sample from their stochastic component using finite dimensional SGM. We demonstrate our method's effectiveness for modelling various multimodal datasets.

Inverse problems are paramount in Science and Engineering. In this paper, we consider the setup of Statistical Inverse Problem (SIP) and demonstrate how Stochastic Gradient Descent (SGD) algorithms can be used in the linear SIP setting. We provide consistency and finite sample bounds for the excess risk. We also propose a modification for the SGD algorithm where we leverage machine learning methods to smooth the stochastic gradients and improve empirical performance. We exemplify the algorithm in a setting of great interest nowadays: the Functional Linear Regression model. In this case we consider a synthetic data example and examples with a real data classification problem.

Bayesian inference can quantify uncertainty in the predictions of neural networks using posterior distributions for model parameters and network output. By looking at these posterior distributions, one can separate the origin of uncertainty into aleatoric and epistemic. We use the joint distribution of predictive uncertainty and epistemic uncertainty to quantify how this interpretation of uncertainty depends upon model architecture, dataset complexity, and data distributional shifts in image classification tasks. We conclude that the origin of uncertainty is subjective to each neural network and that the quantification of the induced uncertainty from data distributional shifts depends on the complexity of the underlying dataset. Furthermore, we show that the joint distribution of predictive and epistemic uncertainty can be used to identify data domains where the model is most accurate. To arrive at these results, we use two common posterior approximation methods, Monte-Carlo dropout and deep ensembles, for fully-connected, convolutional and attention-based neural networks.

Algorithmic fairness plays an increasingly critical role in machine learning research. Several group fairness notions and algorithms have been proposed. However, the fairness guarantee of existing fair classification methods mainly depends on specific data distributional assumptions, often requiring large sample sizes, and fairness could be violated when there is a modest number of samples, which is often the case in practice. In this paper, we propose FaiREE, a fair classification algorithm that can satisfy group fairness constraints with finite-sample and distribution-free theoretical guarantees. FaiREE can be adapted to satisfy various group fairness notions (e.g., Equality of Opportunity, Equalized Odds, Demographic Parity, etc.) and achieve the optimal accuracy. These theoretical guarantees are further supported by experiments on both synthetic and real data. FaiREE is shown to have favorable performance over state-of-the-art algorithms.

We consider a constrained, pure exploration, stochastic multi-armed bandit formulation under a fixed budget. Each arm is associated with an unknown, possibly multi-dimensional distribution and is described by multiple attributes that are a function of this distribution. The aim is to optimize a particular attribute subject to user-defined constraints on the other attributes. This framework models applications such as financial portfolio optimization, where it is natural to perform risk-constrained maximization of mean return. We assume that the attributes can be estimated using samples from the arms' distributions and that these estimators satisfy suitable concentration inequalities. We propose an algorithm called \textsc{Constrained-SR} based on the Successive Rejects framework, which recommends an optimal arm and flags the instance as being feasible or infeasible. A key feature of this algorithm is that it is designed on the basis of an information theoretic lower bound for two-armed instances. We characterize an instance-dependent upper bound on the probability of error under \textsc{Constrained-SR}, that decays exponentially with respect to the budget. We further show that the associated decay rate is nearly optimal relative to an information theoretic lower bound in certain special cases.

Online platforms in the Internet Economy commonly incorporate recommender systems that recommend arms (e.g., products) to agents (e.g., users). In such platforms, a myopic agent has a natural incentive to exploit, by choosing the best product given the current information rather than to explore various alternatives to collect information that will be used for other agents. We propose a novel recommender system that respects agents' incentives and enjoys asymptotically optimal performances expressed by the regret in repeated games. We model such an incentive-aware recommender system as a multi-agent bandit problem in a two-sided market which is equipped with an incentive constraint induced by agents' opportunity costs. If the opportunity costs are known to the principal, we show that there exists an incentive-compatible recommendation policy, which pools recommendations across a genuinely good arm and an unknown arm via a randomized and adaptive approach. On the other hand, if the opportunity costs are unknown to the principal, we propose a policy that randomly pools recommendations across all arms and uses each arm's cumulative loss as feedback for exploration. We show that both policies also satisfy an ex-post fairness criterion, which protects agents from over-exploitation.

We propose a series of computationally efficient nonparametric tests for the two-sample, independence, and goodness-of-fit problems, using the Maximum Mean Discrepancy (MMD), Hilbert Schmidt Independence Criterion (HSIC), and Kernel Stein Discrepancy (KSD), respectively. Our test statistics are incomplete $U$-statistics, with a computational cost that interpolates between linear time in the number of samples, and quadratic time, as associated with classical $U$-statistic tests. The three proposed tests aggregate over several kernel bandwidths to detect departures from the null on various scales: we call the resulting tests MMDAggInc, HSICAggInc and KSDAggInc. This procedure provides a solution to the fundamental kernel selection problem as we can aggregate a large number of kernels with several bandwidths without incurring a significant loss of test power. For the test thresholds, we derive a quantile bound for wild bootstrapped incomplete $U$-statistics, which is of independent interest. We derive non-asymptotic uniform separation rates for MMDAggInc and HSICAggInc, and quantify exactly the trade-off between computational efficiency and the attainable rates: this result is novel for tests based on incomplete $U$-statistics, to our knowledge. We further show that in the quadratic-time case, the wild bootstrap incurs no penalty to test power over the more widespread permutation-based approach, since both attain the same minimax optimal rates (which in turn match the rates that use oracle quantiles). We support our claims with numerical experiments on the trade-off between computational efficiency and test power. In all three testing frameworks, the linear-time versions of our proposed tests perform at least as well as the current linear-time state-of-the-art tests.

Physics-informed neural networks (PINNs) constitute a flexible approach to both finding solutions and identifying parameters of partial differential equations. Most works on the topic assume noiseless data, or data contaminated by weak Gaussian noise. We show that the standard PINN framework breaks down in case of non-Gaussian noise. We give a way of resolving this fundamental issue and we propose to jointly train an energy-based model (EBM) to learn the correct noise distribution. We illustrate the improved performance of our approach using multiple examples.

Hyperparameter tuning is one of the the most time-consuming parts in machine learning. Despite the existence of modern optimization algorithms that minimize the number of evaluations needed, evaluations of a single setting may still be expensive. Usually a resampling technique is used, where the machine learning method has to be fitted a fixed number of k times on different training datasets. The respective mean performance of the k fits is then used as performance estimator. Many hyperparameter settings could be discarded after less than k resampling iterations if they are clearly inferior to high-performing settings. However, resampling is often performed until the very end, wasting a lot of computational effort. To this end, we propose the Sequential Random Search (SQRS) which extends the regular random search algorithm by a sequential testing procedure aimed at detecting and eliminating inferior parameter configurations early. We compared our SQRS with regular random search using multiple publicly available regression and classification datasets. Our simulation study showed that the SQRS is able to find similarly well-performing parameter settings while requiring noticeably fewer evaluations. Our results underscore the potential for integrating sequential tests into hyperparameter tuning.

Probability density estimation from observed data constitutes a central task in statistics. Recent advancements in machine learning offer new tools but also pose new challenges. The big data era demands analysis of long-range spatial and long-term temporal dependencies in large collections of raw data, rendering neural networks an attractive solution for density estimation. In this paper, we exploit the concept of copula to explicitly build an estimate of the probability density function associated to any observed data. In particular, we separate univariate marginal distributions from the joint dependence structure in the data, the copula itself, and we model the latter with a neural network-based method referred to as copula density neural estimation (CODINE). Results show that the novel learning approach is capable of modeling complex distributions and it can be applied for mutual information estimation and data generation.

The kernel Maximum Mean Discrepancy~(MMD) is a popular multivariate distance metric between distributions that has found utility in two-sample testing. The usual kernel-MMD test statistic is a degenerate U-statistic under the null, and thus it has an intractable limiting distribution. Hence, to design a level-$\alpha$ test, one usually selects the rejection threshold as the $(1-\alpha)$-quantile of the permutation distribution. The resulting nonparametric test has finite-sample validity but suffers from large computational cost, since every permutation takes quadratic time. We propose the cross-MMD, a new quadratic-time MMD test statistic based on sample-splitting and studentization. We prove that under mild assumptions, the cross-MMD has a limiting standard Gaussian distribution under the null. Importantly, we also show that the resulting test is consistent against any fixed alternative, and when using the Gaussian kernel, it has minimax rate-optimal power against local alternatives. For large sample sizes, our new cross-MMD provides a significant speedup over the MMD, for only a slight loss in power.

The optimal design of experiments typically involves solving an NP-hard combinatorial optimization problem. In this paper, we aim to develop a globally convergent and practically efficient optimization algorithm. Specifically, we consider a setting where the pre-treatment outcome data is available and the synthetic control estimator is invoked. The average treatment effect is estimated via the difference between the weighted average outcomes of the treated and control units, where the weights are learned from the observed data. {Under this setting, we surprisingly observed that the optimal experimental design problem could be reduced to a so-called \textit{phase synchronization} problem.} We solve this problem via a normalized variant of the generalized power method with spectral initialization. On the theoretical side, we establish the first global optimality guarantee for experiment design when pre-treatment data is sampled from certain data-generating processes. Empirically, we conduct extensive experiments to demonstrate the effectiveness of our method on both the US Bureau of Labor Statistics and the Abadie-Diemond-Hainmueller California Smoking Data. In terms of the root mean square error, our algorithm surpasses the random design by a large margin.

We propose a very fast frame-level model for anomaly detection in video, which learns to detect anomalies by distilling knowledge from multiple highly accurate object-level teacher models. To improve the fidelity of our student, we distill the low-resolution anomaly maps of the teachers by jointly applying standard and adversarial distillation, introducing an adversarial discriminator for each teacher to distinguish between target and generated anomaly maps. We conduct experiments on three benchmarks (Avenue, ShanghaiTech, UCSD Ped2), showing that our method is over 7 times faster than the fastest competing method, and between 28 and 62 times faster than object-centric models, while obtaining comparable results to recent methods. Our evaluation also indicates that our model achieves the best trade-off between speed and accuracy, due to its previously unheard-of speed of 1480 FPS. In addition, we carry out a comprehensive ablation study to justify our architectural design choices.

We propose a method for estimation and inference for bounds for heterogeneous causal effect parameters in general sample selection models where the treatment can affect whether an outcome is observed and no exclusion restrictions are available. The method provides conditional effect bounds as functions of policy relevant pre-treatment variables. It allows for conducting valid statistical inference on the unidentified conditional effects. We use a flexible debiased/double machine learning approach that can accommodate non-linear functional forms and high-dimensional confounders. Easily verifiable high-level conditions for estimation and misspecification robust inference guarantees are provided as well. Re-analyzing data from a large scale field experiment on Facebook, we find significant depolarization effects of counter-attitudinal news subscription nudges. The effect bounds are highly heterogeneous and suggest strong depolarization effects for moderates, conservatives, and younger users.

Medical treatments tailored to a patient's baseline characteristics hold the potential of improving patient outcomes while reducing negative side effects. Learning individualized treatment rules (ITRs) often requires aggregation of multiple datasets(sites); however, current ITR methodology does not take between-site heterogeneity into account, which can hurt model generalizability when deploying back to each site. To address this problem, we develop a method for individual-level meta-analysis of ITRs, which jointly learns site-specific ITRs while borrowing information about feature sign-coherency via a scientifically-motivated directionality principle. We also develop an adaptive procedure for model tuning, using information criteria tailored to the ITR learning problem. We study the proposed methods through numerical experiments to understand their performance under different levels of between-site heterogeneity and apply the methodology to estimate ITRs in a large multi-center database of electronic health records. This work extends several popular methodologies for estimating ITRs (A-learning, weighted learning) to the multiple-sites setting.

Classifiers and generators have long been separated. We break down this separation and showcase that conventional neural network classifiers can generate high-quality images of a large number of categories, being comparable to the state-of-the-art generative models (e.g., DDPMs and GANs). We achieve this by computing the partial derivative of the classification loss function with respect to the input to optimize the input to produce an image. Since it is widely known that directly optimizing the inputs is similar to targeted adversarial attacks incapable of generating human-meaningful images, we propose a mask-based stochastic reconstruction module to make the gradients semantic-aware to synthesize plausible images. We further propose a progressive-resolution technique to guarantee fidelity, which produces photorealistic images. Furthermore, we introduce a distance metric loss and a non-trivial distribution loss to ensure classification neural networks can synthesize diverse and high-fidelity images. Using traditional neural network classifiers, we can generate good-quality images of 256$\times$256 resolution on ImageNet. Intriguingly, our method is also applicable to text-to-image generation by regarding image-text foundation models as generalized classifiers. Proving that classifiers have learned the data distribution and are ready for image generation has far-reaching implications, for classifiers are much easier to train than generative models like DDPMs and GANs. We don't even need to train classification models because tons of public ones are available for download. Also, this holds great potential for the interpretability and robustness of classifiers.

The framework of optimal transport has been leveraged to extend the notion of rank to the multivariate setting while preserving desirable properties of the resulting goodness-of-fit (GoF) statistics. In particular, the rank energy (RE) and rank maximum mean discrepancy (RMMD) are distribution-free under the null, exhibit high power in statistical testing, and are robust to outliers. In this paper, we point to and alleviate some of the practical shortcomings of these proposed GoF statistics, namely their high computational cost, high statistical sample complexity, and lack of differentiability with respect to the data. We show that all these practically important issues are addressed by considering entropy-regularized optimal transport maps in place of the rank map, which we refer to as the soft rank. We consequently propose two new statistics, the soft rank energy (sRE) and soft rank maximum mean discrepancy (sRMMD), which exhibit several desirable properties. Given $n$ sample data points, we provide non-asymptotic convergence rates for the sample estimate of the entropic transport map to its population version that are essentially of the order $n^{-1/2}$ when the starting measure is subgaussian and the target measure has compact support. This result is novel compared to existing results which achieve a rate of $n^{-1}$ but crucially rely on both measures having compact support. We leverage this result to demonstrate fast convergence of sample sRE and sRMMD to their population version making them useful for high-dimensional GoF testing. Our statistics are differentiable and amenable to popular machine learning frameworks that rely on gradient methods. We leverage these properties towards showcasing the utility of the proposed statistics for generative modeling on two important problems: image generation and generating valid knockoffs for controlled feature selection.

We consider minimizing a smooth and strongly convex objective function using a stochastic Newton method. At each iteration, the algorithm is given an oracle access to a stochastic estimate of the Hessian matrix. The oracle model includes popular algorithms such as Subsampled Newton and Newton Sketch. Despite using second-order information, these existing methods do not exhibit superlinear convergence, unless the stochastic noise is gradually reduced to zero during the iteration, which would lead to a computational blow-up in the per-iteration cost. We propose to address this limitation with Hessian averaging: instead of using the most recent Hessian estimate, our algorithm maintains an average of all the past estimates. This reduces the stochastic noise while avoiding the computational blow-up. We show that this scheme exhibits local $Q$-superlinear convergence with a non-asymptotic rate of $(\Upsilon\sqrt{\log (t)/t}\,)^{t}$, where $\Upsilon$ is proportional to the level of stochastic noise in the Hessian oracle. A potential drawback of this (uniform averaging) approach is that the averaged estimates contain Hessian information from the global phase of the method, i.e., before the iterates converge to a local neighborhood. This leads to a distortion that may substantially delay the superlinear convergence until long after the local neighborhood is reached. To address this drawback, we study a number of weighted averaging schemes that assign larger weights to recent Hessians, so that the superlinear convergence arises sooner, albeit with a slightly slower rate. Remarkably, we show that there exists a universal weighted averaging scheme that transitions to local convergence at an optimal stage, and still exhibits a superlinear convergence rate nearly (up to a logarithmic factor) matching that of uniform Hessian averaging.

Deep reinforcement learning (DRL) requires the collection of plenty of interventional data, which is sometimes expensive and even unethical in the real world, such as in the autonomous driving and the medical field. Offline reinforcement learning promises to alleviate this issue by exploiting the vast amount of observational data available in the real world. However, observational data may mislead the learning agent to undesirable outcomes if the behavior policy that generates the data depends on unobserved random variables (i.e., confounders). In this paper, we propose two deconfounding methods in DRL to address this problem. The methods first calculate the importance degree of different samples based on the causal inference technique, and then adjust the impact of different samples on the loss function by reweighting or resampling the offline dataset to ensure its unbiasedness. These deconfounding methods can be flexibly combined with the existing model-free DRL algorithms such as soft actor-critic and deep Q-learning, provided that a weak condition can be satisfied by the loss functions of these algorithms. We prove the effectiveness of our deconfounding methods and validate them experimentally.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

Heterogeneous information networks (HINs) are widely employed for describing real-world data with intricate entities and relationships. To automatically utilize their semantic information, graph neural architecture search has recently been developed on various tasks of HINs. Existing works, on the other hand, show weaknesses in instability and inflexibility. To address these issues, we propose a novel method called Partial Message Meta Multigraph search (PMMM) to automatically optimize the neural architecture design on HINs. Specifically, to learn how graph neural networks (GNNs) propagate messages along various types of edges, PMMM adopts an efficient differentiable framework to search for a meaningful meta multigraph, which can capture more flexible and complex semantic relations than a meta graph. The differentiable search typically suffers from performance instability, so we further propose a stable algorithm called partial message search to ensure that the searched meta multigraph consistently surpasses the manually designed meta-structures, i.e., meta-paths. Extensive experiments on six benchmark datasets over two representative tasks, including node classification and recommendation, demonstrate the effectiveness of the proposed method. Our approach outperforms the state-of-the-art heterogeneous GNNs, finds out meaningful meta multigraphs, and is significantly more stable.

We study the problem of how efficiently, in terms of the number of parameters, deep neural networks with the ReLU activation function can approximate functions in the Sobolev space $W^s(L_q(\Omega))$ on a bounded domain $\Omega$, where the error is measured in $L_p(\Omega)$. This problem is important for studying the application of neural networks in scientific computing and has previously been solved only in the case $p=q=\infty$. Our contribution is to provide a solution for all $1\leq p,q\leq \infty$ and $s > 0$. Our results show that deep ReLU networks significantly outperform classical methods of approximation, but that this comes at the cost of parameters which are not encodable.  ( 2 min )

Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many large real world datasets, but provide no rigorous notion of predictive uncertainty. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios, and verify the efficacy of our approach across standard benchmark datasets using popular GNN models. The code is available at \href{https://github.com/jase-clarkson/graph_cp}{this link}.  ( 2 min )

Evolutionary algorithms (EAs) are a sort of nature-inspired metaheuristics, which have wide applications in various practical optimization problems. In these problems, objective evaluations are usually inaccurate, because noise is almost inevitable in real world, and it is a crucial issue to weaken the negative effect caused by noise. Sampling is a popular strategy, which evaluates the objective a couple of times, and employs the mean of these evaluation results as an estimate of the objective value. In this work, we introduce a novel sampling method, median sampling, into EAs, and illustrate its properties and usefulness theoretically by solving OneMax, the problem of maximizing the number of 1s in a bit string. Instead of the mean, median sampling employs the median of the evaluation results as an estimate. Through rigorous theoretical analysis on OneMax under the commonly used onebit noise, we show that median sampling reduces the expected runtime exponentially. Next, through two special noise models, we show that when the 2-quantile of the noisy fitness increases with the true fitness, median sampling can be better than mean sampling; otherwise, it may fail and mean sampling can be better. The results may guide us to employ median sampling properly in practical applications.  ( 2 min )

Interval-censored data solely records the aggregated counts of events during specific time intervals - such as the number of patients admitted to the hospital or the volume of vehicles passing traffic loop detectors - and not the exact occurrence time of the events. It is currently not understood how to fit the Hawkes point processes to this kind of data. Its typical loss function (the point process log-likelihood) cannot be computed without exact event times. Furthermore, it does not have the independent increments property to use the Poisson likelihood. This work builds a novel point process, a set of tools, and approximations for fitting Hawkes processes within interval-censored data scenarios. First, we define the Mean Behavior Poisson process (MBPP), a novel Poisson process with a direct parameter correspondence to the popular self-exciting Hawkes process. We fit MBPP in the interval-censored setting using an interval-censored Poisson log-likelihood (IC-LL). We use the parameter equivalence to uncover the parameters of the associated Hawkes process. Second, we introduce two novel exogenous functions to distinguish the exogenous from the endogenous events. We propose the multi-impulse exogenous function - for when the exogenous events are observed as event time - and the latent homogeneous Poisson process exogenous function - for when the exogenous events are presented as interval-censored volumes. Third, we provide several approximation methods to estimate the intensity and compensator function of MBPP when no analytical solution exists. Fourth and finally, we connect the interval-censored loss of MBPP to a broader class of Bregman divergence-based functions. Using the connection, we show that the popularity estimation algorithm Hawkes Intensity Process (HIP) is a particular case of the MBPP. We verify our models through empirical testing on synthetic data and real-world data.  ( 3 min )

Understanding how the statistical and geometric properties of neural activations relate to network performance is a key problem in theoretical neuroscience and deep learning. In this letter, we calculate how correlations between object representations affect the capacity, a measure of linear separability. We show that for spherical object manifolds, introducing correlations between centroids effectively pushes the spheres closer together, while introducing correlations between the spheres' axes effectively shrinks their radii, revealing a duality between neural correlations and geometry. We then show that our results can be used to accurately estimate the capacity with real neural data.  ( 2 min )

Transfer learning has become an essential technique to exploit information from the source domain to boost performance of the target task. Despite the prevalence in high-dimensional data, heterogeneity and/or heavy tails tend to be discounted in current transfer learning approaches and thus may undermine the resulting performance. We propose a transfer learning procedure in the framework of high-dimensional quantile regression models to accommodate the heterogeneity and heavy tails in the source and target domains. We establish error bounds of the transfer learning estimator based on delicately selected transferable source domains, showing that lower error bounds can be achieved for critical selection criterion and larger sample size of source tasks. We further propose valid confidence interval and hypothesis test procedures for individual component of quantile regression coefficients by advocating a one-step debiased estimator of transfer learning estimator wherein the consistent variance estimation is proposed via the technique of transfer learning again. Simulation results demonstrate that the proposed method exhibits some favorable performances.  ( 2 min )

We investigate the sample complexity of learning the optimal arm for multi-task bandit problems. Arms consist of two components: one that is shared across tasks (that we call representation) and one that is task-specific (that we call predictor). The objective is to learn the optimal (representation, predictor)-pair for each task, under the assumption that the optimal representation is common to all tasks. Within this framework, efficient learning algorithms should transfer knowledge across tasks. We consider the best-arm identification problem for a fixed confidence, where, in each round, the learner actively selects both a task, and an arm, and observes the corresponding reward. We derive instance-specific sample complexity lower bounds satisfied by any $(\delta_G,\delta_H)$-PAC algorithm (such an algorithm identifies the best representation with probability at least $1-\delta_G$, and the best predictor for a task with probability at least $1-\delta_H$). We devise an algorithm OSRL-SC whose sample complexity approaches the lower bound, and scales at most as $H(G\log(1/\delta_G)+ X\log(1/\delta_H))$, with $X,G,H$ being, respectively, the number of tasks, representations and predictors. By comparison, this scaling is significantly better than the classical best-arm identification algorithm that scales as $HGX\log(1/\delta)$.  ( 2 min )

Spurious correlations, or correlations that change across domains where a model can be deployed, present significant challenges to real-world applications of machine learning models. However, such correlations are not always "spurious"; often, they provide valuable prior information for a prediction beyond what can be extracted from the input alone. Here, we present a test-time adaptation method that exploits the spurious correlation phenomenon, in contrast to recent approaches that attempt to eliminate spurious correlations through invariance. We consider situations where the prior distribution $p(y, z)$, which models the marginal dependence between the class label $y$ and the nuisance factors $z$, may change across domains, but the generative model for features $p(\mathbf{x}|y, z)$ is constant. We note that this is an expanded version of the label shift assumption, where the labels now also include the nuisance factors $z$. Based on this observation, we train a classifier to predict $p(y, z|\mathbf{x})$ on the source distribution, and implement a test-time label shift correction that adapts to changes in the marginal distribution $p(y, z)$ using unlabeled samples from the target domain. We call our method "Test-Time Label-Shift Adaptation" or TTLSA. We apply our method to two different image datasets -- the CheXpert chest X-ray dataset and the colored MNIST dataset -- and show that it gives better downstream results than methods that try to train classifiers which are invariant to the changes in prior distribution. Code reproducing experiments is available at https://github.com/nalzok/test-time-label-shift .  ( 2 min )

Existing offline reinforcement learning (RL) algorithms typically assume that training data is either: 1) generated by a known policy, or 2) of entirely unknown origin. We consider multi-demonstrator offline RL, a middle ground where we know which demonstrators generated each dataset, but make no assumptions about the underlying policies of the demonstrators. This is the most natural setting when collecting data from multiple human operators, yet remains unexplored. Since different demonstrators induce different data distributions, we show that this can be naturally framed as a domain generalization problem, with each demonstrator corresponding to a different domain. Specifically, we propose Domain-Invariant Model-based Offline RL (DIMORL), where we apply Risk Extrapolation (REx) (Krueger et al., 2020) to the process of learning dynamics and rewards models. Our results show that models trained with REx exhibit improved domain generalization performance when compared with the natural baseline of pooling all demonstrators' data. We observe that the resulting models frequently enable the learning of superior policies in the offline model-based RL setting, can improve the stability of the policy learning process, and potentially enable increased exploration.  ( 2 min )

We develop an online kernel Cumulative Sum (CUSUM) procedure, which consists of a parallel set of kernel statistics with different window sizes to account for the unknown change-point location. Compared with many existing sliding window-based kernel change-point detection procedures, which correspond to the Shewhart chart-type procedure, the proposed procedure is more sensitive to small changes. We further present a recursive computation of detection statistics, which is crucial for online procedures to achieve a constant computational and memory complexity, such that we do not need to calculate and remember the entire Gram matrix, which can be a computational bottleneck otherwise. We obtain precise analytic approximations of the two fundamental performance metrics, the Average Run Length (ARL) and Expected Detection Delay (EDD). Furthermore, we establish the optimal window size on the order of $\log ({\rm ARL})$ such that there is nearly no power loss compared with an oracle procedure, which is analogous to the classic result for window-limited Generalized Likelihood Ratio (GLR) procedure. We present extensive numerical experiments to validate our theoretical results and the competitive performance of the proposed method.  ( 2 min )

I live near the top of one of the foothills of the Cascade Mountains in the Puget Sound, my first year of living here after spending the last decade in a valley near sea level, only a few miles away. Warily, we're watching the heavy, sullen clouds move in even as a cold weather system presses in from the north, a guaranteed recipe for snow. Winter is coming. The post DSC Weekly 29 Nov 2022 – Winter is Coming appeared first on Data Science Central.  ( 21 min )

The demand for cutting-edge, custom and futuristic blockchain applications is expanding in India. The number of blockchain development service providers has also increased due to a significant demand increase. The post Top 10 Blockchain Development Companies in India 2023 appeared first on Data Science Central.  ( 21 min )

As shipping costs have increased in recent years, it is essential to understand how to save money on freight rates. There are various ways you can reduce your costs while still providing quality customer service. The post How to Save Money on Freight Rates Shipping appeared first on Data Science Central.  ( 20 min )

In this article, we will learn about the constraints in SQL and how to check all the existing SQL Constraints in the table along with examples to understand the concept much better. The post How to Check all the Existing SQL Constraints on a Table? appeared first on Data Science Central.  ( 22 min )

Last week,meta announced a new game changing announcement called Cicero that points to a possible new future for AI. The post Cicero from meta may foreshadow hybrid AI future architectures appeared first on Data Science Central.  ( 19 min )

Like many other industries, accounting depends on technological advancements to maintain a competitive edge. The efficiency and precision of accounting and associated duties have greatly benefited from the advent of digital technology and the widespread availability of specialist software. Consequently, accountants will have more time to devote to strategic planning and new product development, which… Read More »Accounting Trends To Expect In 2023: Cloud Computing, Automation, And More The post Accounting Trends To Expect In 2023: Cloud Computing, Automation, And More appeared first on Data Science Central.  ( 20 min )

Cloud computing services have grown in popularity significantly over the years. Many sectors are moving to cloud computing services for business operations. Cloud computing enables businesses to store, manage, and process essential data using remote servers hosted on the internet. The post Cloud Computing Services, Features and Benefits appeared first on Data Science Central.  ( 19 min )

It’s no surprise that the Coronavirus global health emergency had pushed physicians and healthcare workers to a breaking point. Physician burnout isn’t a new phenomenon. It has been a problem long before 2020. The COVID-19 pandemic has significantly made it worse. It created new challenges for healthcare providers, like remote patient care, which never existed… Read More »5 Tech Solutions to Lessen the Impact of Physician Burnout The post 5 Tech Solutions to Lessen the Impact of Physician Burnout appeared first on Data Science Central.  ( 22 min )

submitted by /u/LordPewPew777 [link] [comments]  ( 45 min )

I know this post has been done before, but looking for fresh opinions since everything seems to be changing so fast. I'm a mid-level developer and I can't help but to feel that GPT-4 will be my doom. Am I crazy? submitted by /u/SylviaSelva [link] [comments]  ( 48 min )

What are some of the best free/paid CV or resume generators on the market. submitted by /u/jav4script [link] [comments]  ( 47 min )

submitted by /u/Personal-Trainer-541 [link] [comments]  ( 48 min )

submitted by /u/PuppetHere [link] [comments]  ( 76 min )

Are you interested in understanding the pros and cons of AI writing? Artificial Intelligence (AI) has become a powerful tool in the world of writing, offering numerous advantages and disadvantages. In this blog post, we will explore the various advantages and disadvantages of AI writing and help you understand how you can use it in your writing projects. Step 1: What is AI Writing? AI writing is the use of artificial intelligence to produce written content. AI writing can be used to generate content quickly and efficiently, with minimal effort on the part of the writer. AI writing can also be used to detect errors in written content and suggest corrections. Step 2: Advantages of AI Writing One of the main advantages of AI writing is its ability to produce high-quality content quickly a…  ( 50 min )

submitted by /u/kenickh [link] [comments]  ( 45 min )

I'm very impressed with OpenAi's Playground chatbot (it uses GPT-3). Do you know if there are any other similarly good chatbots available right now? I suppose that Google must have a great one but I can't find a place where you can test it. submitted by /u/Best_Strawberry_2255 [link] [comments]  ( 45 min )

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Hey Guys, i stumbled upon AI Notion a couple of days ago. I am already on the waitlist, but that will probably take some months. Wondering if anyone can recommend some other AI that can help me summarize text in german? I have seen openai.com, but that seems to have some flaws with german text. Thank you :) submitted by /u/Dabudda93 [link] [comments]  ( 46 min )

I've been reading descriptions of AI Writing programs for the last few days, and they all seem to focus on generating ideas and plotlines. That isn't what I need. I have more ideas and plotlines than I'll ever be able to use. But 25 years ago I had a little brain episode that left me unable to write stories. I can write other stuff. I can blog, for example. But when I try to write fiction everything freezes up on me. So what I'm looking for is a program where I can basically type in an outline and then have it give me a first draft. Does anything like that exist yet? submitted by /u/ZeitgeistClown [link] [comments]  ( 47 min )

submitted by /u/qptbook [link] [comments]  ( 45 min )

OpenAI released an update to their davinci model in GPT-3 (the text-davinci-003 model is the new one). I wanted to have some fun with testing it out, so I gave it this prompt: Describe what qualities would make post titles perform well and perform poorly on the /r/artificial subreddit. Give an example of a good post title and bad post title for a post about the latest update to GPT-3. response: Good Post Title: "What's New in GPT-3? Unpacking the Latest Update" Bad Post Title: "Look What I Found! The Latest GPT-3 Version Out Now" Good post titles on /r/artificial have some combination of the following qualities: they are descriptive and to the point, they demonstrate knowledge of the technology discussed, they are written in a conversational style, they are explanatory rather than promotional, they use relevant keywords, and they provide something of value to the readers. Poor post titles on /r/artificial may contain clickbait language, appear to be written for the purpose of promotion, lack punchy words, be too vague, or include offensive language. submitted by /u/lnfinity [link] [comments]  ( 46 min )

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submitted by /u/codingai [link] [comments]  ( 47 min )

What do you think about the book “Artificial Intelligence: A modern approach”? I’m considering buying this book (4th edition) to learn and improve my knowledge about the foundations of AI and make sure I understand the concepts of Convolutional Neural Networks, Genetic Algorithms, and Neural Networks in general. Because sometimes I wonder if I fully understand the math and logic behind those fields. submitted by /u/linear_xp [link] [comments]  ( 50 min )

I've been trying to build Pytorch from source with dynamically linked CUDA in order to save ~ 6 GB in my Dockerfile. However, the issue is, while this is not too difficult--I want my build options to almost exactly match the official build options for Pytorch, so I'm not missing out on some hidden speedup. From looking around: https://discuss.pytorch.org/t/what-is-the-official-release-build-options/43317, it seems like people don't know the official build options for Pytorch releases. I was wondering if anyone here knows of a "official" / "endorsed" Dockerfile that will build dynamically-linked Pytorch with all the important optimizations enabled. submitted by /u/vanilla-acc [link] [comments]  ( 64 min )

Hello all! A while ago, I used to advertise a library for probabilistic modeling called pomegranate that I was writing. Now, I'm here to advertise torchegranate, which is a temporary repository for a pomegranate rewrite using PyTorch as the backend. The results are fantastic: huge speed improvements for individual probability distributions, as well as for mixture models and hidden Markov models. There were three goals for the rewrite: (1) speed, particularly making use of GPU-based calculations, (2) community contribution, because PyTorch is way easier to understand and write in than Cython, and (3) interoperability, allowing the probabilistic models in pomegranate to seamlessly integrate with deep learning models implemented in PyTorch as loss functions or internal components. I've redesigned the API a bit to be less cumbersome and to match scikit-learn at key places. I'm looking for user feedback to help guide the project going forward, so please give it a whirl with pip install torchegranate. Check out the GitHub repo: https://github.com/jmschrei/torchegranate Check out this release thread: https://twitter.com/jmschreiber91/status/1597653345623474176?s=20&t=d_2C1YsSEbVcgUhUFCoAeQ Thanks!!! submitted by /u/ants_rock [link] [comments]  ( 67 min )

Information on this task seems a little sparse. I have found this https://arxiv.org/pdf/2101.08231.pdf But I'm also looking around for different techniques, whether it be statistical or neural. I tried looking around on the NLP Progress Github page, but couldn't find anything. The paper I linked uses mBERT and has achieved high accuracy with zero-shot performance from the supported languages. However, I'm looking for something that is specifically for two languages. Like aligning English-Spanish, hopefully something that is more light weight than a mBERT. Any resources would be great. Thanks for your help. submitted by /u/itsyourboiirow [link] [comments]  ( 69 min )

I like to browse conference proceedings similar to what's done in arxiv-sanity: an image thumbnail of a paper accompanied by an abstract and other metadata. I have done similar overviews previously for NeurIPS 2021 and ICLR, and now ordered all NeurIPS 2022 papers (both from the main conference and the datasets track) based on average review scores in the form of a thumbnail, abstract and other metadata (such as the "tldr" section). https://preview.redd.it/ole0lvws2x2a1.png?width=1219&format=png&auto=webp&s=36013138ba820c67849cec11e49d967fad8c7822 The overview is available here: https://www.confviews.com/neurips2022/ The code is here: https://github.com/tanelp/confviews submitted by /u/tanelai [link] [comments]  ( 63 min )

Hello, I am trying to figure out a classification problem with non-trivial quantity of input features. Right now I am looking at binary classification of long videos ~million frames. Right now I am stuck at barely 70 000 frames. is there some trick to dealing with these types of problems? The only thing that comes to my mind at this point is to somewhat compress/decimate my frames to shrink the input features in a way that ML can still predict something from these. Other way would be to manually label a lot of frames one-by-one and construct some sort of meta algorithm, but I'd like to try something less labour intensive first. submitted by /u/Vae94 [link] [comments]  ( 68 min )

https://www.lesswrong.com/posts/mkbGjzxD8d8XqKHzA/the-singular-value-decompositions-of-transformer-weight If we take the SVD of the weight matrices of the OV circuit and of MLP layers of GPT models, and project them to token embedding space, we notice this results in highly interpretable semantic clusters. This means that the network learns to align the principal directions of each MLP weight matrix or attention head to read from or write to semantically interpretable directions in the residual stream. We can use this to both improve our understanding of transformer language models and edit their representations. We use this finding to design both a natural language query locator, where you can write a set of natural language concepts and find all weight directions in the network which correspond to it, and also to edit the network's representations by deleting specific singular vectors, which results in relatively large effects on the logits related to the semantics of that vector and relatively small effects on semantically different clusters Looks like a thoughtful article and it has nice visuals. submitted by /u/visarga [link] [comments]  ( 66 min )

Hello, I just finished reading the Swin v2 paper and there is one detail I didn’t understand. They spoke about a technique to reduce memory consumption that is called Sequential self-attention computation. Here is their explication when they speak of a large model With a large resolution and window size: The self attention module constitutes a bottleneck. To alleviate this problem, we implement self-attention computation sequentially, instead of using the previous batch computation approach. This optimization is applied to the layers in the first two stages and has little impact on the overall training speed. So what is the previous batch computation approach ? And isn’t the self attention done sequentially anyway ? Thanks 🙏 submitted by /u/Meddhouib10 [link] [comments]  ( 64 min )

Generalizing deep learning architectures for natural integration with principles and practice of relational databases. In this article, we go through the topic of deep relational learning with a concrete example on relational databases. ​ https://preview.redd.it/tgiarzshmv2a1.jpg?width=1400&format=pjpg&auto=webp&s=e81fdffc568b290a39615424bc19fc746f5c217f submitted by /u/Lukas_Zahradnik [link] [comments]  ( 60 min )

Historically, DNNs training happens on the cloud due to the huge memory cost. Edge platforms used to only perform inference, but it is difficult to learn to adapt to the new sensory data. Can we train on the edge to make a device continually improve its prediction? In this work, we enable on-device training under 256KB SRAM and 1MB Flash, using less than 1/1000 memory of PyTorch while matching the accuracy on the visual wake words application. It enables the model to adapt to newly collected sensor data and users can enjoy customized services without uploading the data to the cloud thus protecting privacy. Details below: Website：https://tinytraining.mit.edu/ Paper：https://arxiv.org/abs/2206.15472 Demo: https://youtu.be/XaDCO8YtmBw Code: https://github.com/mit-han-lab/tiny-training On-…  ( 69 min )

Context: on Wikipedia they have a section labeled vital articles which includes 5 levels. ​ (To give u an idea of what I am describing) Now level 1 includes these articles: The arts, Earth, Human, Human history, Life, Mathematics, Philosophy, Science, Society, Technology. As the levels progress the number of articles increases, so level 2 has 101 and includes sections for the articles like: History (9 articles), Geography (12), etc. So, here is the idea: we feed articles from level 1 to level 3 maybe, (idk how much they can process.) Can my A.I. be smart enough to draw conclusions from the info I've given it? Is this even possible to do ? What would I use to make something like this? and where could I start? If you took the time to read all of this, (I love you), if u respond with help thanks in advance. Also, no idea what I want to accomplish, just wanted to see how smart we can make a 'blank slate' if we made it read wiki. submitted by /u/anonymousmoonkey [link] [comments]  ( 66 min )

New technique significantly reduces training and inference time on extensive datasets to keep pace with fast-moving data in finance, social networks, and fraud detection in cryptocurrency.  ( 11 min )

New technique could diminish errors that hamper the performance of super-fast analog optical neural networks.  ( 10 min )

submitted by /u/gwern [link] [comments]  ( 56 min )

Hi everyone, I am final year computer science student and my final semester comprises of doing a project. Project duration is 5 months. I am good at ML, Deep Learning, done some projects on Reinforcement Learning like playing atari game using deep q learning, etc. ​ Can someone recommend me some reinforcement learning projects good enough? If you can, can you recommend me some tasks in robotics rl? submitted by /u/Santhosh999 [link] [comments]  ( 55 min )

Right now, there is a bug in my code because when one of those environment is done, I do reset it, BUT instead of sending the observation to a new episode (which is what I should do), I send it to the same episode (basically re-starting it after the reset). This is because I'm not sure how to implement the case where env1 might be already running episode 3, while env2 might still be running episode 2. Could any of you help? submitted by /u/No_Possibility_7588 [link] [comments]  ( 54 min )

Hi, has anybody tried to use Stable-Baselines3 with the recent version of Isaac Gym preview and can guide me with any relevant github-repo? Thank you submitted by /u/Fun-Moose-3841 [link] [comments]  ( 57 min )

Why do people use the UR3 for research instead of cheaper alternatives like the magician? What extra capabilities do these robots provide that justify the expensive price? I'm looking to do Reinforcement Learning research using a robot arm in python. submitted by /u/SuperDuperDooken [link] [comments]  ( 57 min )

I read the DishBrain Paper, and replicated their experiment in an RL environment where the goal was to play pong, but instead of extrinsic reward the state space had random noise applied as a penalty. Given this, if our RL learning algo is similar to that of biological systems, then it should learn to play pong when put in this environment just like that in the DishBrain paper. I implemented Deep Active Inference which was basically just SAC with a state-predictive intrinsic reward (friston/VFE minimization theory). This was able to learn on the environment whereas a pure extrinsic reward maximization algo could never learn on the env (extrinsic reward was just 0). Kinda a trivial project at the implementation level, but on the theory side it convinced me that a predictive signal is necessary for human-level learning. Curious what y’all think, personally it had inspired me to look into the power of future state predictive objectives, such as Forward Mutual Information State abstractions and emergent social learning in MARL envs. submitted by /u/jms4607 [link] [comments]  ( 62 min )

while designing a multi-agent reinforcement learning environment, I found that the number of agents in function "step(action)" is not fixed. Some agents transport to destination earlier, while some are later, hence they will pick action at different time. In this situation, how to design environment for reinforcement learning? submitted by /u/Low_Letterhead_23 [link] [comments]  ( 54 min )

This special edition of Research Focus highlights some of the 100+ papers from Microsoft Research that were accepted for publication at NeurIPS 2022 – the thirty-sixth annual Conference on Neural Information Processing Systems. Few-shot Task-agnostic Neural Architecture Search for Distilling Large Language Models Dongkuan Xu, Subhabrata Mukherjee, Xiaodong Liu, Debadeepta Dey, Wenhui Wang, Xiang Zhang, Ahmed […] The post Research Focus: Week of November 28, 2022 appeared first on Microsoft Research.  ( 13 min )

Posted by Jason Wei and Yi Tay, Research Scientists, Google Research, Brain Team In recent years, language models (LMs) have become more prominent in natural language processing (NLP) research and are also becoming increasingly impactful in practice. Scaling up LMs has been shown to improve performance across a range of NLP tasks. For instance, scaling up language models can improve perplexity across seven orders of magnitude of model sizes, and new abilities such as multi-step reasoning have been observed to arise as a result of model scale. However, one of the challenges of continued scaling is that training new, larger models requires great amounts of computational resources. Moreover, new models are often trained from scratch and do not leverage the weights from previously existing mo…  ( 92 min )

Industrial leader Siemens is accelerating development of defect detection models with 3D synthetic data generation from NVIDIA Omniverse, the latest manufacturing gains to emerge from an extended partnership for the industrial metaverse that aims to advance digital twins. The Siemens Xcelerator and NVIDIA Omniverse platforms are building connections to enable full-design-fidelity, live digital twins that Read article > The post Siemens Taps Omniverse Replicator on AWS for Synthetic Data Generation to Accelerate Defect Detection Model Development by 5X appeared first on NVIDIA Blog.  ( 6 min )

3D artist, virtual reality expert, storyteller and educator Hsin-Chien Huang shares his unique creator journey and award-winning artwork Samsara this week In the NVIDIA Studio. The post 3D Artist and Educator Hsin-Chien Huang Takes VR to the World Stage This Week ‘In the NVIDIA Studio’ appeared first on NVIDIA Blog.  ( 6 min )

submitted by /u/kenickh [link] [comments]  ( 44 min )

Over the last 5 years, artificial intelligence (AI) and machine learning (ML) have evolved from a niche activity to a rapidly growing mainstream endeavor. Today, more than 100,000 customers across numerous industries rely on AWS for ML and AI initiatives that infuse AI into a broad range of business use cases to automate repetitive and […]  ( 9 min )

Partial-label learning (PLL) utilizes instances with PLs, where a PL includes several candidate labels but only one is the true label (TL). In PLL, identification-based strategy (IBS) purifies each PL on the fly to select the (most likely) TL for training; average-based strategy (ABS) treats all candidate labels equally for training and let trained models be able to predict TL. Although PLL research has focused on IBS for better performance, ABS is also worthy of study since modern IBS behaves like ABS in the beginning of training to prepare for PL purification and TL selection. In this paper, we analyze why ABS was unsatisfactory and propose how to improve it. Theoretically, we formalize five problem settings of PLL and prove that average PL losses (APLLs) with bounded multi-class losses are always robust, while APLLs with unbounded losses may be non-robust, which is the first robustness analysis for PLL. Experimentally, we have two promising findings: ABS using bounded losses can match/exceed state-of-the-art performance of IBS using unbounded losses; after using robust APLLs to warm start, IBS can further improve upon itself. Our work draws attention to ABS research, which can in turn boost IBS and push forward the whole PLL.  ( 2 min )

Radio access network (RAN) technologies continue to evolve, with Open RAN gaining the most recent momentum. In the O-RAN specifications, the RAN intelligent controllers (RICs) are software-defined orchestration and automation functions for the intelligent management of RAN. This article introduces principles for machine learning (ML), in particular, reinforcement learning (RL) applications in the O-RAN stack. Furthermore, we review the state-of-the-art research in wireless networks and cast it onto the RAN framework and the hierarchy of the O-RAN architecture. We provide a taxonomy for the challenges faced by ML/RL models throughout the development life-cycle: from the system specification to production deployment (data acquisition, model design, testing and management, etc.). To address the challenges, we integrate a set of existing MLOps principles with unique characteristics when RL agents are considered. This paper discusses a systematic model development, testing and validation life-cycle, termed: RLOps. We discuss fundamental parts of RLOps, which include: model specification, development, production environment serving, operations monitoring and safety/security. Based on these principles, we propose the best practices for RLOps to achieve an automated and reproducible model development process. At last, a holistic data analytics platform rooted in the O-RAN deployment is designed and implemented, aiming to embrace and fulfil the aforementioned principles and best practices of RLOps.  ( 3 min )

In this paper we propose an unsupervised feature extraction method to capture temporal information on monocular videos, where we detect and encode subject of interest in each frame and leverage contrastive self-supervised (CSS) learning to extract rich latent vectors. Instead of simply treating the latent features of nearby frames as positive pairs and those of temporally-distant ones as negative pairs as in other CSS approaches, we explicitly disentangle each latent vector into a time-variant component and a time-invariant one. We then show that applying contrastive loss only to the time-variant features and encouraging a gradual transition on them between nearby and away frames while also reconstructing the input, extract rich temporal features, well-suited for human pose estimation. Our approach reduces error by about 50% compared to the standard CSS strategies, outperforms other unsupervised single-view methods and matches the performance of multi-view techniques. When 2D pose is available, our approach can extract even richer latent features and improve the 3D pose estimation accuracy, outperforming other state-of-the-art weakly supervised methods.  ( 2 min )

Post-hoc multi-class calibration is a common approach for providing high-quality confidence estimates of deep neural network predictions. Recent work has shown that widely used scaling methods underestimate their calibration error, while alternative Histogram Binning (HB) methods often fail to preserve classification accuracy. When classes have small prior probabilities, HB also faces the issue of severe sample-inefficiency after the conversion into K one-vs-rest class-wise calibration problems. The goal of this paper is to resolve the identified issues of HB in order to provide calibrated confidence estimates using only a small holdout calibration dataset for bin optimization while preserving multi-class ranking accuracy. From an information-theoretic perspective, we derive the I-Max concept for binning, which maximizes the mutual information between labels and quantized logits. This concept mitigates potential loss in ranking performance due to lossy quantization, and by disentangling the optimization of bin edges and representatives allows simultaneous improvement of ranking and calibration performance. To improve the sample efficiency and estimates from a small calibration set, we propose a shared class-wise (sCW) calibration strategy, sharing one calibrator among similar classes (e.g., with similar class priors) so that the training sets of their class-wise calibration problems can be merged to train the single calibrator. The combination of sCW and I-Max binning outperforms the state of the art calibration methods on various evaluation metrics across different benchmark datasets and models, using a small calibration set (e.g., 1k samples for ImageNet).  ( 3 min )

We present a simple and yet effective interpolation-based regularization technique, aiming to improve the generalization of Graph Neural Networks (GNNs) on supervised graph classification. We leverage Mixup, an effective regularizer for vision, where random sample pairs and their labels are interpolated to create synthetic images for training. Unlike images with grid-like coordinates, graphs have arbitrary structure and topology, which can be very sensitive to any modification that alters the graph's semantic meanings. This posts two unanswered questions for Mixup-like regularization schemes: Can we directly mix up a pair of graph inputs? If so, how well does such mixing strategy regularize the learning of GNNs? To answer these two questions, we propose ifMixup, which first adds dummy nodes to make two graphs have the same input size and then simultaneously performs linear interpolation between the aligned node feature vectors and the aligned edge representations of the two graphs. We empirically show that such simple mixing schema can effectively regularize the classification learning, resulting in superior predictive accuracy to popular graph augmentation and GNN methods.  ( 2 min )

Recent studies show that task distribution plays a vital role in the meta-learner's performance. Conventional wisdom is that task diversity should improve the performance of meta-learning. In this work, we find evidence to the contrary; (i) our experiments draw into question the efficacy of our learned models: similar manifolds can be learned with a subset of the data (lower task diversity). This finding questions the advantage of providing more data to the model, and (ii) adding diversity to the task distribution (higher task diversity) sometimes hinders the model and does not lead to a significant improvement in performance as previously believed. To strengthen our findings, we provide both empirical and theoretical evidence.  ( 2 min )

We study the problem of zero-order optimization of a strongly convex function. The goal is to find the minimizer of the function by a sequential exploration of its values, under measurement noise. We study the impact of higher order smoothness properties of the function on the optimization error and on the cumulative regret. To solve this problem we consider a randomized approximation of the projected gradient descent algorithm. The gradient is estimated by a randomized procedure involving two function evaluations and a smoothing kernel. We derive upper bounds for this algorithm both in the constrained and unconstrained settings and prove minimax lower bounds for any sequential search method. Our results imply that the zero-order algorithm is nearly optimal in terms of sample complexity and the problem parameters. Based on this algorithm, we also propose an estimator of the minimum value of the function achieving almost sharp oracle behavior. We compare our results with the state-of-the-art, highlighting a number of key improvements.  ( 2 min )

Training ML models which are fair across different demographic groups is of critical importance due to the increased integration of ML in crucial decision-making scenarios such as healthcare and recruitment. Federated learning has been viewed as a promising solution for collaboratively training machine learning models among multiple parties while maintaining the privacy of their local data. However, federated learning also poses new challenges in mitigating the potential bias against certain populations (e.g., demographic groups), as this typically requires centralized access to the sensitive information (e.g., race, gender) of each datapoint. Motivated by the importance and challenges of group fairness in federated learning, in this work, we propose FairFed, a novel algorithm for fairness-aware aggregation to enhance group fairness in federated learning. Our proposed approach is server-side and agnostic to the applied local debiasing thus allowing for flexible use of different local debiasing methods across clients. We evaluate FairFed empirically versus common baselines for fair ML and federated learning, and demonstrate that it provides fairer models particularly under highly heterogeneous data distributions across clients. We also demonstrate the benefits of FairFed in scenarios involving naturally distributed real-life data collected from different geographical locations or departments within an organization.  ( 2 min )

Reaction-diffusion (Turing) systems are fundamental to the formation of spatial patterns in nature and engineering. These systems are governed by a set of non-linear partial differential equations containing parameters that determine the rate of constituent diffusion and reaction. Critically, these parameters, such as diffusion coefficient, heavily influence the mode and type of the final pattern, and quantitative characterization and knowledge of these parameters can aid in bio-mimetic design or understanding of real-world systems. However, the use of numerical methods to infer these parameters can be difficult and computationally expensive. Typically, adjoint solvers may be used, but they are frequently unstable for very non-linear systems. Alternatively, massive amounts of iterative forward simulations are used to find the best match, but this is extremely effortful. Recently, physics-informed neural networks have been proposed as a means for data-driven discovery of partial differential equations, and have seen success in various applications. Thus, we investigate the use of physics-informed neural networks as a tool to infer key parameters in reaction-diffusion systems in the steady-state for scientific discovery or design. Our proof-of-concept results show that the method is able to infer parameters for different pattern modes and types with errors of less than 10\%. In addition, the stochastic nature of this method can be exploited to provide multiple parameter alternatives to the desired pattern, highlighting the versatility of this method for bio-mimetic design. This work thus demonstrates the utility of physics-informed neural networks for inverse parameter inference of reaction-diffusion systems to enhance scientific discovery and design.  ( 2 min )

User knowledge modeling systems are used as the most effective technology for grabbing new user's attention. Moreover, the quality of service (QOS) is increased by these intelligent services. This paper proposes two user knowledge classifiers based on artificial neural networks used as one of the influential parts of knowledge modeling systems. We employed multi-layer perceptron (MLP) and adaptive neural fuzzy inference system (ANFIS) as the classifiers. Moreover, we used real data contains the user's degree of study time, repetition number, their performance in exam, as well as the learning percentage, as our classifier's inputs. Compared with well-known methods like KNN and Bayesian classifiers used in other research with the same data sets, our experiments present better performance. Although, the number of samples in the train set is not large enough, the performance of the neuro-fuzzy classifier in the test set is 98.6% which is the best result in comparison with others. However, the comparison of MLP toward the ANFIS results presents performance reduction, although the MLP performance is more efficient than other methods like Bayesian and KNN. As our goal is evaluating and reporting the efficiency of a neuro-fuzzy classifier for user knowledge modeling systems, we utilized many different evaluation metrics such as Receiver Operating Characteristic and the Area Under its Curve, Total Accuracy, and Kappa statistics.  ( 2 min )

Recently, deep unfolding methods that guide the design of deep neural networks (DNNs) through iterative algorithms have received increasing attention in the field of inverse problems. Unlike general end-to-end DNNs, unfolding methods have better interpretability and performance. However, to our knowledge, their accuracy and stability in solving inverse problems cannot be fully guaranteed. To bridge this gap, we modified the training procedure and proved that the unfolding method is an iterative regularization method. More precisely, we jointly learn a convex penalty function adversarially by an input-convex neural network (ICNN) to characterize the distance to a real data manifold and train a DNN unfolded from the proximal gradient descent algorithm with this learned penalty. Suppose the real data manifold intersects the inverse problem solutions with only the unique real solution. We prove that the unfolded DNN will converge to it stably. Furthermore, we demonstrate with an example of MRI reconstruction that the proposed method outperforms conventional unfolding methods and traditional regularization methods in terms of reconstruction quality, stability and convergence speed.  ( 2 min )

Contrastive loss has significantly improved performance in supervised classification tasks by using a multi-viewed framework that leverages augmentation and label information. The augmentation enables contrast with another view of a single image but enlarges training time and memory usage. To exploit the strength of multi-views while avoiding the high computation cost, we introduce a multi-exit architecture that outputs multiple features of a single image in a single-viewed framework. To this end, we propose Self-Contrastive (SelfCon) learning, which self-contrasts within multiple outputs from the different levels of a single network. The multi-exit architecture efficiently replaces multi-augmented images and leverages various information from different layers of a network. We demonstrate that SelfCon learning improves the classification performance of the encoder network, and empirically analyze its advantages in terms of the single-view and the sub-network. Furthermore, we provide theoretical evidence of the performance increase based on the mutual information bound. For ImageNet classification on ResNet-50, SelfCon improves accuracy by +0.6% with 59% memory and 48% time of Supervised Contrastive learning, and a simple ensemble of multi-exit outputs boosts performance up to +1.5%. Our code is available at https://github.com/raymin0223/self-contrastive-learning.  ( 2 min )

In the field of representation learning on knowledge graphs (KGs), a hyper-relational fact consists of a main triple and several auxiliary attribute-value descriptions, which is considered more comprehensive and specific than a triple-based fact. However, currently available hyper-relational KG embedding methods in a single view are limited in application because they weaken the hierarchical structure that represents the affiliation between entities. To overcome this limitation, we propose a dual-view hyper-relational KG structure (DH-KG) that contains a hyper-relational instance view for entities and a hyper-relational ontology view for concepts that are abstracted hierarchically from the entities. This paper defines link prediction and entity typing tasks on DH-KG for the first time and constructs two DH-KG datasets, JW44K-6K, extracted from Wikidata, and HTDM based on medical data. Furthermore, we propose DHGE, a DH-KG embedding model based on GRAN encoders, HGNNs, and joint learning. DHGE outperforms baseline models on DH-KG, according to experimental results. Finally, we provide an example of how this technology can be used to treat hypertension. Our model and new datasets are publicly available.  ( 2 min )

Diffusion models have found widespread adoption in various areas. However, sampling from them is slow because it involves emulating a reverse process with hundreds-to-thousands of network evaluations. Inspired by the success of neural operators in accelerating differential equations solving, we approach this problem by solving the underlying neural differential equation from an operator learning perspective. We examine probability flow ODE trajectories in diffusion models and observe a compact energy spectrum that can be learned efficiently in Fourier space. With this insight, we propose diffusion Fourier neural operator (DFNO) with temporal convolution in Fourier space to parameterize the operator that maps initial condition to the solution trajectory, which is a continuous function in time. DFNO can be applied to any diffusion model and generate high-quality samples in one model forward call. Our method achieves the state-of-the-art FID of 4.72 on CIFAR-10 using only one model evaluation.  ( 2 min )

We study the computational complexity of counterfactual reasoning in relation to the complexity of associational and interventional reasoning on structural causal models (SCMs). We show that counterfactual reasoning is no harder than associational or interventional reasoning on fully specified SCMs in the context of two computational frameworks. The first framework is based on the notion of treewidth and includes the classical variable elimination and jointree algorithms. The second framework is based on the more recent and refined notion of causal treewidth which is directed towards models with functional dependencies such as SCMs. Our results are constructive and based on bounding the (causal) treewidth of twin networks -- used in standard counterfactual reasoning that contemplates two worlds, real and imaginary -- to the (causal) treewidth of the underlying SCM structure. In particular, we show that the latter (causal) treewidth is no more than twice the former plus one. Hence, if associational or interventional reasoning is tractable on a fully specified SCM then counterfactual reasoning is tractable too. We extend our results to general counterfactual reasoning that requires contemplating more than two worlds and discuss applications of our results to counterfactual reasoning with a partially specified SCM that is coupled with data. We finally present empirical results that measure the gap between the complexities of counterfactual reasoning and associational/interventional reasoning on random SCMs.  ( 2 min )

We propose \textbf{JAWS}, a series of wrapper methods for distribution-free uncertainty quantification tasks under covariate shift, centered on the core method \textbf{JAW}, the \textbf{JA}ckknife+ \textbf{W}eighted with data-dependent likelihood-ratio weights. JAWS also includes computationally efficient \textbf{A}pproximations of JAW using higher-order influence functions: \textbf{JAWA}. Theoretically, we show that JAW relaxes the jackknife+'s assumption of data exchangeability to achieve the same finite-sample coverage guarantee even under covariate shift. JAWA further approaches the JAW guarantee in the limit of the sample size or the influence function order under common regularity assumptions. Moreover, we propose a general approach to repurposing predictive interval-generating methods and their guarantees to the reverse task: estimating the probability that a prediction is erroneous, based on user-specified error criteria such as a safe or acceptable tolerance threshold around the true label. We then propose \textbf{JAW-E} and \textbf{JAWA-E} as the repurposed proposed methods for this \textbf{E}rror assessment task. Practically, JAWS outperform state-of-the-art predictive inference baselines in a variety of biased real world data sets for interval-generation and error-assessment predictive uncertainty auditing tasks.  ( 2 min )

Recent advances in self-supervised learning integrate Masked Modeling and Siamese Networks into a single framework to fully reap the advantages of both the two techniques. However, the previous erase-based masking scheme in masked image modeling is more aligned with the patchifying mechanism of ViT, it is not originally designed for siamese networks of ConvNet. Existing approaches simply inherit the default loss design from previous siamese networks and ignore the information loss after employing masking operation in the frameworks. In this paper, we propose a filling-based masking strategy called MixMask to prevent information loss due to the randomly erased areas of an image in the vanilla masking method. We further introduce a flexible loss function design that takes into account semantic distance change between two different mixed views for adapting the integrated architecture and avoiding mismatches between transformed input and objective in Masked Siamese ConvNets (MSCN). The flexible loss distance is calculated according to the proposed mix-masking scheme. Extensive experiments are conducted on various datasets of CIFAR-100, Tiny-ImageNet, and ImageNet-1K. The results demonstrate that the proposed framework can achieve better accuracy on linear probing, semi-supervised, and supervised finetuning, which outperforms the state-of-the-art MSCN by a significant margin. We also show the superiority on the downstream tasks of object detection and segmentation. Our source code is available at https://github.com/LightnessOfBeing/MixMask.  ( 2 min )

We present a new zero-shot dense retrieval (ZeroDR) method, COCO-DR, to improve the generalization ability of dense retrieval by combating the distribution shifts between source training tasks and target scenarios. To mitigate the impact of document differences, COCO-DR continues pretraining the language model on the target corpora to adapt the model to target distributions via COtinuous COtrastive learning. To prepare for unseen target queries, COCO-DR leverages implicit Distributionally Robust Optimization (iDRO) to reweight samples from different source query clusters for improving model robustness over rare queries during fine-tuning. COCO-DR achieves superior average performance on BEIR, the zero-shot retrieval benchmark. At BERT Base scale, COCO-DR Base outperforms other ZeroDR models with 60x larger size. At BERT Large scale, COCO-DR Large outperforms the giant GPT-3 embedding model which has 500x more parameters. Our analysis show the correlation between COCO-DR's effectiveness in combating distribution shifts and improving zero-shot accuracy. Our code and model can be found at \url{https://github.com/OpenMatch/COCO-DR}.  ( 2 min )

The Bilevel Optimization Problem is a hierarchical optimization problem with two agents, a leader and a follower. The leader make their own decisions first, and the followers make the best choices accordingly. The leader knows the information of the followers, and the goal of the problem is to find the optimal solution by considering the reactions of the followers from the leader's point of view. For the Bilevel Optimization Problem, there are no general and efficient algorithms or commercial solvers to get an optimal solution, and it is very difficult to get a good solution even for a simple problem. In this paper, we propose a deep learning approach using Graph Neural Networks to solve the bilevel knapsack problem. We train the model to predict the leader's solution and use it to transform the hierarchical optimization problem into a single-level optimization problem to get the solution. Our model found the feasible solution that was about 500 times faster than the exact algorithm with $1.7\%$ optimal gap. Also, our model performed well on problems of different size from the size it was trained on.  ( 2 min )

Recent years have witnessed a large amount of decentralized data in various (edge) devices of end-users, while the decentralized data aggregation remains complicated for machine learning jobs because of regulations and laws. As a practical approach to handling decentralized data, Federated Learning (FL) enables collaborative global machine learning model training without sharing sensitive raw data. The servers schedule devices to jobs within the training process of FL. In contrast, device scheduling with multiple jobs in FL remains a critical and open problem. In this paper, we propose a novel multi-job FL framework, which enables the training process of multiple jobs in parallel. The multi-job FL framework is composed of a system model and a scheduling method. The system model enables a parallel training process of multiple jobs, with a cost model based on the data fairness and the training time of diverse devices during the parallel training process. We propose a novel intelligent scheduling approach based on multiple scheduling methods, including an original reinforcement learning-based scheduling method and an original Bayesian optimization-based scheduling method, which corresponds to a small cost while scheduling devices to multiple jobs. We conduct extensive experimentation with diverse jobs and datasets. The experimental results reveal that our proposed approaches significantly outperform baseline approaches in terms of training time (up to 12.73 times faster) and accuracy (up to 46.4% higher).  ( 2 min )

Artificial intelligence (AI) methods are revolutionizing medical image analysis. However, robust AI models require large multi-site datasets for training. While multiple stakeholders have provided publicly available datasets, the ways in which these data are labeled differ widely. For example, one dataset of chest radiographs might contain labels denoting the presence of metastases in the lung, while another dataset of chest radiograph might focus on the presence of pneumonia. With conventional approaches, these data cannot be used together to train a single AI model. We propose a new framework that we call flexible federated learning (FFL) for collaborative training on such data. Using publicly available data of 695,000 chest radiographs from five institutions - each with differing labels - we demonstrate that large and heterogeneously labeled datasets can be used to train one big AI model with this framework. We find that models trained with FFL are superior to models that are trained on matching annotations only. This may pave the way for training of truly large-scale AI models that make efficient use of all existing data.

In this work, we propose an Automated Machine Learning (AutoML) system to search for models not only with good prediction accuracy but also fair. We first investigate the necessity and impact of unfairness mitigation in the AutoML context. We establish the FairAutoML framework. The framework provides a novel design based on pragmatic abstractions, which makes it convenient to incorporate existing fairness definitions, unfairness mitigation techniques, and hyperparameter search methods into the model search and evaluation process. Following this framework, we develop a fair AutoML system based on an existing AutoML system. The augmented system includes a resource allocation strategy to dynamically decide when and on which models to conduct unfairness mitigation according to the prediction accuracy, fairness, and resource consumption on the fly. Extensive empirical evaluation shows that our system can achieve a good `fair accuracy' and high resource efficiency.

Object trackers deployed on low-power devices need to be light-weight, however, most of the current state-of-the-art (SOTA) methods rely on using compute-heavy backbones built using CNNs or transformers. Large sizes of such models do not allow their deployment in low-power conditions and designing compressed variants of large tracking models is of great importance. This paper demonstrates how highly compressed light-weight object trackers can be designed using neural architectural pruning of large CNN and transformer based trackers. Further, a comparative study on architectural choices best suited to design light-weight trackers is provided. A comparison between SOTA trackers using CNNs, transformers as well as the combination of the two is presented to study their stability at various compression ratios. Finally results for extreme pruning scenarios going as low as 1% in some cases are shown to study the limits of network pruning in object tracking. This work provides deeper insights into designing highly efficient trackers from existing SOTA methods.

Multi-Task Learning (MTL) is a widely-used and powerful learning paradigm for training deep neural networks that allows learning more than one objective by a single backbone. Compared to training tasks separately, MTL significantly reduces computational costs, improves data efficiency, and potentially enhances model performance by leveraging knowledge across tasks. Hence, it has been adopted in a variety of applications, ranging from computer vision to natural language processing and speech recognition. Among them, there is an emerging line of work in MTL that focuses on manipulating the task gradient to derive an ultimate gradient descent direction to benefit all tasks. Despite achieving impressive results on many benchmarks, directly applying these approaches without using appropriate regularization techniques might lead to suboptimal solutions on real-world problems. In particular, standard training that minimizes the empirical loss on the training data can easily suffer from overfitting to low-resource tasks or be spoiled by noisy-labeled ones, which can cause negative transfer between tasks and overall performance drop. To alleviate such problems, we propose to leverage a recently introduced training method, named Sharpness-aware Minimization, which can enhance model generalization ability on single-task learning. Accordingly, we present a novel MTL training methodology, encouraging the model to find task-based flat minima for coherently improving its generalization capability on all tasks. Finally, we conduct comprehensive experiments on a variety of applications to demonstrate the merit of our proposed approach to existing gradient-based MTL methods, as suggested by our developed theory.

Recent works have shown that joint source-channel coding (JSCC) schemes using deep neural networks (DNNs), called DeepJSCC, provide promising results in wireless image transmission. However, these methods mostly focus on the distortion of the reconstructed signals with respect to the input image, rather than their perception by humans. However, focusing on traditional distortion metrics alone does not necessarily result in high perceptual quality, especially in extreme physical conditions, such as very low bandwidth compression ratio (BCR) and low signal-to-noise ratio (SNR) regimes. In this work, we propose two novel JSCC schemes that leverage the perceptual quality of deep generative models (DGMs) for wireless image transmission, namely InverseJSCC and GenerativeJSCC. While the former is an inverse problem approach to DeepJSCC, the latter is an end-to-end optimized JSCC scheme. In both, we optimize a weighted sum of mean squared error (MSE) and learned perceptual image patch similarity (LPIPS) losses, which capture more semantic similarities than other distortion metrics. InverseJSCC performs denoising on the distorted reconstructions of a DeepJSCC model by solving an inverse optimization problem using style-based generative adversarial network (StyleGAN). Our simulation results show that InverseJSCC significantly improves the state-of-the-art (SotA) DeepJSCC in terms of perceptual quality in edge cases. In GenerativeJSCC, we carry out end-to-end training of an encoder and a StyleGAN-based decoder, and show that GenerativeJSCC significantly outperforms DeepJSCC both in terms of distortion and perceptual quality.

Moment methods are an important means of density estimation, but they are generally strongly dependent on the choice of feasible functions, which severely affects the performance. In this paper, which is a very preliminary version, we propose a non-classical parametrization for density estimation using the sample moments, which does not require the choice of such functions. The parametrization is induced by the squared Hellinger distance, and the solution of it, which is proved to exist and be unique subject to simple prior that does not depend on data, can be obtained by convex optimization. Simulation results show the performance of the proposed estimator in estimating multi-modal densities which are mixtures of different types of functions, with a comparison to the prevailing methods.

The accurate estimation of time delays is crucial in traffic congestion analysis, as this information can be used to address fundamental questions regarding the origin and propagation of traffic congestion. However, the exact measurement of time delays during congestion remains a challenge owing to the complex propagation process between roads and high uncertainty regarding future behavior. To overcome this challenge, we propose a novel time delay estimation method for the propagation of traffic congestion due to accidents using lag-specific transfer entropy (TE). The proposed method adopts Markov bootstrap techniques to quantify uncertainty in the time delay estimator. To the best of our knowledge, our proposed method is the first to estimate time delays based on causal relationships between adjacent roads. We validated the method's efficacy using simulated data, as well as real user trajectory data obtained from a major GPS navigation system in South Korea.

Cyber deception is emerging as a promising approach to defending networks and systems against attackers and data thieves. However, despite being relatively cheap to deploy, the generation of realistic content at scale is very costly, due to the fact that rich, interactive deceptive technologies are largely hand-crafted. With recent improvements in Machine Learning, we now have the opportunity to bring scale and automation to the creation of realistic and enticing simulated content. In this work, we propose a framework to automate the generation of email and instant messaging-style group communications at scale. Such messaging platforms within organisations contain a lot of valuable information inside private communications and document attachments, making them an enticing target for an adversary. We address two key aspects of simulating this type of system: modelling when and with whom participants communicate, and generating topical, multi-party text to populate simulated conversation threads. We present the LogNormMix-Net Temporal Point Process as an approach to the first of these, building upon the intensity-free modeling approach of Shchur et al. to create a generative model for unicast and multi-cast communications. We demonstrate the use of fine-tuned, pre-trained language models to generate convincing multi-party conversation threads. A live email server is simulated by uniting our LogNormMix-Net TPP (to generate the communication timestamp, sender and recipients) with the language model, which generates the contents of the multi-party email threads. We evaluate the generated content with respect to a number of realism-based properties, that encourage a model to learn to generate content that will engage the attention of an adversary to achieve a deception outcome.

Face recognition approaches often rely on equal image resolution for verifying faces on two images. However, in practical applications, those image resolutions are usually not in the same range due to different image capture mechanisms or sources. In this work, we first analyze the impact of image resolutions on face verification performance with a state-of-the-art face recognition model. For images synthetically reduced to $5\,\times\,5$ px resolution, the verification performance drops from $99.23\%$ increasingly down to almost $55\%$. Especially for cross-resolution image pairs (one high- and one low-resolution image), the verification accuracy decreases even further. We investigate this behavior more in-depth by looking at the feature distances for every 2-image test pair. To tackle this problem, we propose the following two methods: 1) Train a state-of-the-art face-recognition model straightforwardly with $50\%$ low-resolution images directly within each batch. 2) Train a siamese-network structure and add a cosine distance feature loss between high- and low-resolution features. Both methods show an improvement for cross-resolution scenarios and can increase the accuracy at very low resolution to approximately $70\%$. However, a disadvantage is that a specific model needs to be trained for every resolution pair. Thus, we extend the aforementioned methods by training them with multiple image resolutions at once. The performances for particular testing image resolutions are slightly worse, but the advantage is that this model can be applied to arbitrary resolution images and achieves an overall better performance ($97.72\%$ compared to $96.86\%$). Due to the lack of a benchmark for arbitrary resolution images for the cross-resolution and equal-resolution task, we propose an evaluation protocol for five well-known datasets, focusing on high, mid, and low-resolution images.

Currently, in speech translation, the straightforward approach - cascading a recognition system with a translation system - delivers state-of-the-art results. However, fundamental challenges such as error propagation from the automatic speech recognition system still remain. To mitigate these problems, recently, people turn their attention to direct data and propose various joint training methods. In this work, we seek to answer the question of whether joint training really helps cascaded speech translation. We review recent papers on the topic and also investigate a joint training criterion by marginalizing the transcription posterior probabilities. Our findings show that a strong cascaded baseline can diminish any improvements obtained using joint training, and we suggest alternatives to joint training. We hope this work can serve as a refresher of the current speech translation landscape, and motivate research in finding more efficient and creative ways to utilize the direct data for speech translation.

Quality control is a crucial activity performed by manufacturing enterprises to ensure that their products meet quality standards and avoid potential damage to the brand's reputation. The decreased cost of sensors and connectivity enabled increasing digitalization of manufacturing. In addition, artificial intelligence enables higher degrees of automation, reducing overall costs and time required for defect inspection. This research compares three active learning approaches, having single and multiple oracles, to visual inspection. Six new metrics are proposed to assess the quality of calibration without the need for ground truth. Furthermore, this research explores whether existing calibrators can improve their performance by leveraging an approximate ground truth to enlarge the calibration set. The experiments were performed on real-world data provided by Philips Consumer Lifestyle BV. Our results show that the explored active learning settings can reduce the data labeling effort by between three and four percent without detriment to the overall quality goals, considering a threshold of p=0.95. Furthermore, the results show that the proposed calibration metrics successfully capture relevant information otherwise available to metrics used up to date only through ground truth data. Therefore, the proposed metrics can be used to estimate the quality of models' probability calibration without committing to a labeling effort to obtain ground truth data.

Advances in deep neural network (DNN) architectures have enabled new prediction techniques for stock market data. Unlike other multivariate time-series data, stock markets show two unique characteristics: (i) \emph{multi-order dynamics}, as stock prices are affected by strong non-pairwise correlations (e.g., within the same industry); and (ii) \emph{internal dynamics}, as each individual stock shows some particular behaviour. Recent DNN-based methods capture multi-order dynamics using hypergraphs, but rely on the Fourier basis in the convolution, which is both inefficient and ineffective. In addition, they largely ignore internal dynamics by adopting the same model for each stock, which implies a severe information loss. In this paper, we propose a framework for stock movement prediction to overcome the above issues. Specifically, the framework includes temporal generative filters that implement a memory-based mechanism onto an LSTM network in an attempt to learn individual patterns per stock. Moreover, we employ hypergraph attentions to capture the non-pairwise correlations. Here, using the wavelet basis instead of the Fourier basis, enables us to simplify the message passing and focus on the localized convolution. Experiments with US market data over six years show that our framework outperforms state-of-the-art methods in terms of profit and stability. Our source code and data are available at \url{https://github.com/thanhtrunghuynh93/estimate}.

Active Domain Adaptation (ADA) queries the labels of a small number of selected target samples to help adapting a model from a source domain to a target domain. The local context of queried data is important, especially when the domain gap is large. However, this has not been fully explored by existing ADA works. In this paper, we propose a Local context-aware ADA framework, named LADA, to address this issue. To select informative target samples, we devise a novel criterion based on the local inconsistency of model predictions. Since the labeling budget is usually small, fine-tuning model on only queried data can be inefficient. We progressively augment labeled target data with the confident neighbors in a class-balanced manner. Experiments validate that the proposed criterion chooses more informative target samples than existing active selection strategies. Furthermore, our full method surpasses recent ADA arts on various benchmarks. Code is available at https://github.com/tsun/LADA.

Emotion is not limited to discrete categories of happy, sad, angry, fear, disgust, surprise, and so on. Instead, each emotion category is projected into a set of nearly independent dimensions, named pleasure (or valence), arousal, and dominance, known as PAD. The value of each dimension varies from -1 to 1, such that the neutral emotion is in the center with all-zero values. Training an emotional continuous text-to-speech (TTS) synthesizer on the independent dimensions provides the possibility of emotional speech synthesis with unlimited emotion categories. Our end-to-end neural speech synthesizer is based on the well-known Tacotron. Empirically, we have found the optimum network architecture for injecting the 3D PADs. Moreover, the PAD values are adjusted for the speech synthesis purpose.

Large language models generate complex, open-ended outputs: instead of outputting a class label they write summaries, generate dialogue, or produce working code. In order to asses the reliability of these open-ended generation systems, we aim to identify qualitative categories of erroneous behavior, beyond identifying individual errors. To hypothesize and test for such qualitative errors, we draw inspiration from human cognitive biases -- systematic patterns of deviation from rational judgement. Specifically, we use cognitive biases as motivation to (i) generate hypotheses for problems that models may have, and (ii) develop experiments that elicit these problems. Using code generation as a case study, we find that OpenAI's Codex errs predictably based on how the input prompt is framed, adjusts outputs towards anchors, and is biased towards outputs that mimic frequent training examples. We then use our framework to elicit high-impact errors such as incorrectly deleting files. Our results indicate that experimental methodology from cognitive science can help characterize how machine learning systems behave.

Multi-Task Learning (MTL) is a powerful learning paradigm to improve generalization performance via knowledge sharing. However, existing studies find that MTL could sometimes hurt generalization, especially when two tasks are less correlated. One possible reason that hurts generalization is spurious correlation, i.e., some knowledge is spurious and not causally related to task labels, but the model could mistakenly utilize them and thus fail when such correlation changes. In MTL setup, there exist several unique challenges of spurious correlation. First, the risk of having non-causal knowledge is higher, as the shared MTL model needs to encode all knowledge from different tasks, and causal knowledge for one task could be potentially spurious to the other. Second, the confounder between task labels brings in a different type of spurious correlation to MTL. We theoretically prove that MTL is more prone to taking non-causal knowledge from other tasks than single-task learning, and thus generalize worse. To solve this problem, we propose Multi-Task Causal Representation Learning framework, aiming to represent multi-task knowledge via disentangled neural modules, and learn which module is causally related to each task via MTL-specific invariant regularization. Experiments show that it could enhance MTL model's performance by 5.5% on average over Multi-MNIST, MovieLens, Taskonomy, CityScape, and NYUv2, via alleviating spurious correlation problem.

Deploying TinyML models on low-cost IoT hardware is very challenging, due to limited device memory capacity. Neural processing unit (NPU) hardware address the memory challenge by using model compression to exploit weight quantization and sparsity to fit more parameters in the same footprint. However, designing compressible neural networks (NNs) is challenging, as it expands the design space across which we must make balanced trade-offs. This paper demonstrates Unified DNAS for Compressible (UDC) NNs, which explores a large search space to generate state-of-the-art compressible NNs for NPU. ImageNet results show UDC networks are up to $3.35\times$ smaller (iso-accuracy) or 6.25% more accurate (iso-model size) than previous work.

Deep Learning-based image synthesis techniques have been applied in healthcare research for generating medical images to support open research and augment medical datasets. Training generative adversarial neural networks (GANs) usually require large amounts of training data. Federated learning (FL) provides a way of training a central model using distributed data while keeping raw data locally. However, given that the FL server cannot access the raw data, it is vulnerable to backdoor attacks, an adversarial by poisoning training data. Most backdoor attack strategies focus on classification models and centralized domains. It is still an open question if the existing backdoor attacks can affect GAN training and, if so, how to defend against the attack in the FL setting. In this work, we investigate the overlooked issue of backdoor attacks in federated GANs (FedGANs). The success of this attack is subsequently determined to be the result of some local discriminators overfitting the poisoned data and corrupting the local GAN equilibrium, which then further contaminates other clients when averaging the generator's parameters and yields high generator loss. Therefore, we proposed FedDetect, an efficient and effective way of defending against the backdoor attack in the FL setting, which allows the server to detect the client's adversarial behavior based on their losses and block the malicious clients. Our extensive experiments on two medical datasets with different modalities demonstrate the backdoor attack on FedGANs can result in synthetic images with low fidelity. After detecting and suppressing the detected malicious clients using the proposed defense strategy, we show that FedGANs can synthesize high-quality medical datasets (with labels) for data augmentation to improve classification models' performance.

The predictive information, the mutual information between the past and future, has been shown to be a useful representation learning auxiliary loss for training reinforcement learning agents, as the ability to model what will happen next is critical to success on many control tasks. While existing studies are largely restricted to training specialist agents on single-task settings in simulation, in this work, we study modeling the predictive information for robotic agents and its importance for general-purpose agents that are trained to master a large repertoire of diverse skills from large amounts of data. Specifically, we introduce Predictive Information QT-Opt (PI-QT-Opt), a QT-Opt agent augmented with an auxiliary loss that learns representations of the predictive information to solve up to 297 vision-based robot manipulation tasks in simulation and the real world with a single set of parameters. We demonstrate that modeling the predictive information significantly improves success rates on the training tasks and leads to better zero-shot transfer to unseen novel tasks. Finally, we evaluate PI-QT-Opt on real robots, achieving substantial and consistent improvement over QT-Opt in multiple experimental settings of varying environments, skills, and multi-task configurations.

Recent advances in computer vision have shown promising results in image generation. Diffusion probabilistic models in particular have generated realistic images from textual input, as demonstrated by DALL-E 2, Imagen and Stable Diffusion. However, their use in medicine, where image data typically comprises three-dimensional volumes, has not been systematically evaluated. Synthetic images may play a crucial role in privacy preserving artificial intelligence and can also be used to augment small datasets. Here we show that diffusion probabilistic models can synthesize high quality medical imaging data, which we show for Magnetic Resonance Images (MRI) and Computed Tomography (CT) images. We provide quantitative measurements of their performance through a reader study with two medical experts who rated the quality of the synthesized images in three categories: Realistic image appearance, anatomical correctness and consistency between slices. Furthermore, we demonstrate that synthetic images can be used in a self-supervised pre-training and improve the performance of breast segmentation models when data is scarce (dice score 0.91 vs. 0.95 without vs. with synthetic data).

We show how graph neural networks can be used to solve the canonical graph coloring problem. We frame graph coloring as a multi-class node classification problem and utilize an unsupervised training strategy based on the statistical physics Potts model. Generalizations to other multi-class problems such as community detection, data clustering, and the minimum clique cover problem are straightforward. We provide numerical benchmark results and illustrate our approach with an end-to-end application for a real-world scheduling use case within a comprehensive encode-process-decode framework. Our optimization approach performs on par or outperforms existing solvers, with the ability to scale to problems with millions of variables.

Purpose- Coarctation of the Aorta (CoA) patient-specific computational fluid dynamics (CFD) studies in resource constrained settings are limited by the available imaging modalities for geometry and velocity data acquisition. Doppler echocardiography has been seen as a suitable velocity acquisition modality due to its higher availability and safety. This study aimed to investigate the application of classical machine learning (ML) methods to create an adequate and robust approach for obtaining boundary conditions (BCs) from Doppler Echocardiography images, for haemodynamic modeling using CFD. Methods- Our proposed approach combines ML and CFD to model haemodynamic flow within the region of interest. With the key feature of the approach being the use of ML models to calibrate the inlet and outlet boundary conditions (BCs) of the CFD model. The key input variable for the ML model was the patients heart rate as this was the parameter that varied in time across the measured vessels within the study. ANSYS Fluent was used for the CFD component of the study whilst the scikit-learn python library was used for the ML component. Results- We validated our approach against a real clinical case of severe CoA before intervention. The maximum coarctation velocity of our simulations were compared to the measured maximum coarctation velocity obtained from the patient whose geometry is used within the study. Of the 5 ML models used to obtain BCs the top model was within 5\% of the measured maximum coarctation velocity. Conclusion- The framework demonstrated that it was capable of taking variations of the patients heart rate between measurements into account. Thus, enabling the calculation of BCs that were physiologically realistic when the heart rate was scaled across each vessel whilst providing a reasonably accurate solution.

Graph databases (GDBs) enable processing and analysis of unstructured, complex, rich, and usually vast graph datasets. Despite the large significance of GDBs in both academia and industry, little effort has been made into integrating them with the predictive power of graph neural networks (GNNs). In this work, we show how to seamlessly combine nearly any GNN model with the computational capabilities of GDBs. For this, we observe that the majority of these systems are based on, or support, a graph data model called the Labeled Property Graph (LPG), where vertices and edges can have arbitrarily complex sets of labels and properties. We then develop LPG2vec, an encoder that transforms an arbitrary LPG dataset into a representation that can be directly used with a broad class of GNNs, including convolutional, attentional, message-passing, and even higher-order or spectral models. In our evaluation, we show that the rich information represented as LPG labels and properties is properly preserved by LPG2vec, and it increases the accuracy of predictions regardless of the targeted learning task or the used GNN model, by up to 34% compared to graphs with no LPG labels/properties. In general, LPG2vec enables combining predictive power of the most powerful GNNs with the full scope of information encoded in the LPG model, paving the way for neural graph databases, a class of systems where the vast complexity of maintained data will benefit from modern and future graph machine learning methods.

We demonstrate the applicability of model-agnostic algorithms for meta-learning, specifically Reptile, to GNN models in molecular regression tasks. Using meta-learning we are able to learn new chemical prediction tasks with only a few model updates, as compared to using randomly initialized GNNs which require learning each regression task from scratch. We experimentally show that GNN layer expressivity is correlated to improved meta-learning. Additionally, we also experiment with GNN emsembles which yield best performance and rapid convergence for k-shot learning.

This work provides a Deep Reinforcement Learning approach to solving a periodic review inventory control system with stochastic vendor lead times, lost sales, correlated demand, and price matching. While this dynamic program has historically been considered intractable, our results show that several policy learning approaches are competitive with or outperform classical methods. In order to train these algorithms, we develop novel techniques to convert historical data into a simulator. On the theoretical side, we present learnability results on a subclass of inventory control problems, where we provide a provable reduction of the reinforcement learning problem to that of supervised learning. On the algorithmic side, we present a model-based reinforcement learning procedure (Direct Backprop) to solve the periodic review inventory control problem by constructing a differentiable simulator. Under a variety of metrics Direct Backprop outperforms model-free RL and newsvendor baselines, in both simulations and real-world deployments.

In this work we discuss the problem of active learning. We present an approach that is based on A-optimal experimental design of ill-posed problems and show how one can optimally label a data set by partially probing it, and use it to train a deep network. We present two approaches that make different assumptions on the data set. The first is based on a Bayesian interpretation of the semi-supervised learning problem with the graph Laplacian that is used for the prior distribution and the second is based on a frequentist approach, that updates the estimation of the bias term based on the recovery of the labels. We demonstrate that this approach can be highly efficient for estimating labels and training a deep network.

Simulation-based Bayesian inference (SBI) can be used to estimate the parameters of complex mechanistic models given observed model outputs without requiring access to explicit likelihood evaluations. A prime example for the application of SBI in neuroscience involves estimating the parameters governing the response dynamics of Hodgkin-Huxley (HH) models from electrophysiological measurements, by inferring a posterior over the parameters that is consistent with a set of observations. To this end, many SBI methods employ a set of summary statistics or scientifically interpretable features to estimate a surrogate likelihood or posterior. However, currently, there is no way to identify how much each summary statistic or feature contributes to reducing posterior uncertainty. To address this challenge, one could simply compare the posteriors with and without a given feature included in the inference process. However, for large or nested feature sets, this would necessitate repeatedly estimating the posterior, which is computationally expensive or even prohibitive. Here, we provide a more efficient approach based on the SBI method neural likelihood estimation (NLE): We show that one can marginalize the trained surrogate likelihood post-hoc before inferring the posterior to assess the contribution of a feature. We demonstrate the usefulness of our method by identifying the most important features for inferring parameters of an example HH neuron model. Beyond neuroscience, our method is generally applicable to SBI workflows that rely on data features for inference used in other scientific fields.

Deep generative models have become useful for synthetic data generation, particularly population synthesis. The models implicitly learn the probability distribution of a dataset and can draw samples from a distribution. Several models have been proposed, but their performance is only tested on a single cross-sectional sample. The implementation of population synthesis on single datasets is seen as a drawback that needs further studies to explore the robustness of the models on multiple datasets. While comparing with the real data can increase trust and interpretability of the models, techniques to evaluate deep generative models' robustness for population synthesis remain underexplored. In this study, we present bootstrap confidence interval for the deep generative models, an approach that computes efficient confidence intervals for mean errors predictions to evaluate the robustness of the models to multiple datasets. Specifically, we adopt the tabular-based Composite Travel Generative Adversarial Network (CTGAN) and Variational Autoencoder (VAE), to estimate the distribution of the population, by generating agents that have tabular data using several samples over time from the same study area. The models are implemented on multiple travel diaries of Montreal Origin- Destination Survey of 2008, 2013, and 2018 and compare the predictive performance under varying sample sizes from multiple surveys. Results show that the predictive errors of CTGAN have narrower confidence intervals indicating its robustness to multiple datasets of the varying sample sizes when compared to VAE. Again, the evaluation of model robustness against varying sample size shows a minimal decrease in model performance with decrease in sample size. This study directly supports agent-based modelling by enabling finer synthetic generation of populations in a reliable environment.

Increasing traffic demands, higher levels of automation, and communication enhancements provide novel design opportunities for future air traffic controllers (ATCs). This article presents a novel deep reinforcement learning (DRL) controller to aid conflict resolution for autonomous free flight. Although DRL has achieved important advancements in this field, the existing works pay little attention to the explainability and safety issues related to DRL controllers, particularly the safety under adversarial attacks. To address those two issues, we design a fully explainable DRL framework wherein we: 1) decompose the coupled Q value learning model into a safety-awareness and efficiency (reach the target) one; and 2) use information from surrounding intruders as inputs, eliminating the needs of central controllers. In our simulated experiments, we show that by decoupling the safety-awareness and efficiency, we can exceed performance on free flight control tasks while dramatically improving explainability on practical. In addition, the safety Q learning module provides rich information about the safety situation of environments. To study the safety under adversarial attacks, we additionally propose an adversarial attack strategy that can impose both safety-oriented and efficiency-oriented attacks. The adversarial aims to minimize safety/efficiency by only attacking the agent at a few time steps. In the experiments, our attack strategy increases as many collisions as the uniform attack (i.e., attacking at every time step) by only attacking the agent four times less often, which provide insights into the capabilities and restrictions of the DRL in future ATC designs. The source code is publicly available at https://github.com/WLeiiiii/Gym-ATC-Attack-Project.

Room impulse response (RIR) functions capture how the surrounding physical environment transforms the sounds heard by a listener, with implications for various applications in AR, VR, and robotics. Whereas traditional methods to estimate RIRs assume dense geometry and/or sound measurements throughout the environment, we explore how to infer RIRs based on a sparse set of images and echoes observed in the space. Towards that goal, we introduce a transformer-based method that uses self-attention to build a rich acoustic context, then predicts RIRs of arbitrary query source-receiver locations through cross-attention. Additionally, we design a novel training objective that improves the match in the acoustic signature between the RIR predictions and the targets. In experiments using a state-of-the-art audio-visual simulator for 3D environments, we demonstrate that our method successfully generates arbitrary RIRs, outperforming state-of-the-art methods and -- in a major departure from traditional methods -- generalizing to novel environments in a few-shot manner. Project: this http URL

Recently introduced Contrastive Language-Image Pre-Training (CLIP) bridges images and text by embedding them into a joint latent space. This opens the door to ample literature that aims to manipulate an input image by providing a textual explanation. However, due to the discrepancy between image and text embeddings in the joint space, using text embeddings as the optimization target often introduces undesired artifacts in the resulting images. Disentanglement, interpretability, and controllability are also hard to guarantee for manipulation. To alleviate these problems, we propose to define corpus subspaces spanned by relevant prompts to capture specific image characteristics. We introduce CLIP Projection-Augmentation Embedding (PAE) as an optimization target to improve the performance of text-guided image manipulation. Our method is a simple and general paradigm that can be easily computed and adapted, and smoothly incorporated into any CLIP-based image manipulation algorithm. To demonstrate the effectiveness of our method, we conduct several theoretical and empirical studies. As a case study, we utilize the method for text-guided semantic face editing. We quantitatively and qualitatively demonstrate that PAE facilitates a more disentangled, interpretable, and controllable image manipulation with state-of-the-art quality and accuracy.

Latent semantic analysis (LSA) and correspondence analysis (CA) are two techniques that use a singular value decomposition (SVD) for dimensionality reduction. LSA has been extensively used to obtain low-dimensional representations that capture relationships among documents and terms. In this article, we present a theoretical analysis and comparison of the two techniques in the context of document-term matrices. We show that CA has some attractive properties as compared to LSA, for instance that effects of margins, i.e. sums of row elements and column elements, arising from differing document-lengths and term-frequencies are effectively eliminated, so that the CA solution is optimally suited to focus on relationships among documents and terms. A unifying framework is proposed that includes both CA and LSA as special cases. We empirically compare CA to various LSA based methods on text categorization in English and authorship attribution on historical Dutch texts, and find that CA performs significantly better. We also apply CA to a long-standing question regarding the authorship of the Dutch national anthem Wilhelmus and provide further support that it can be attributed to the author Datheen, amongst several contenders.

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for training potentials relevant to simulating drug-like small molecules interacting with proteins. It contains over 1.1 million conformations for a diverse set of small molecules, dimers, dipeptides, and solvated amino acids. It includes 15 elements, charged and uncharged molecules, and a wide range of covalent and non-covalent interactions. It provides both forces and energies calculated at the {\omega}B97M-D3(BJ)/def2-TZVPPD level of theory, along with other useful quantities such as multipole moments and bond orders. We train a set of machine learning potentials on it and demonstrate that they can achieve chemical accuracy across a broad region of chemical space. It can serve as a valuable resource for the creation of transferable, ready to use potential functions for use in molecular simulations.

In this paper we study the practicality and usefulness of incorporating distributed representations of graphs into models within the context of drug pair scoring. We argue that the real world growth and update cycles of drug pair scoring datasets subvert the limitations of transductive learning associated with distributed representations. Furthermore, we argue that the vocabulary of discrete substructure patterns induced over drug sets is not dramatically large due to the limited set of atom types and constraints on bonding patterns enforced by chemistry. Under this pretext, we explore the effectiveness of distributed representations of the molecular graphs of drugs in drug pair scoring tasks such as drug synergy, polypharmacy, and drug-drug interaction prediction. To achieve this, we present a methodology for learning and incorporating distributed representations of graphs within a unified framework for drug pair scoring. Subsequently, we augment a number of recent and state-of-the-art models to utilise our embeddings. We empirically show that the incorporation of these embeddings improves downstream performance of almost every model across different drug pair scoring tasks, even those the original model was not designed for. We publicly release all of our drug embeddings for the DrugCombDB, DrugComb, DrugbankDDI, and TwoSides datasets.

Blackbox adversarial attacks can be categorized into transfer- and query-based attacks. Transfer methods do not require any feedback from the victim model, but provide lower success rates compared to query-based methods. Query attacks often require a large number of queries for success. To achieve the best of both approaches, recent efforts have tried to combine them, but still require hundreds of queries to achieve high success rates (especially for targeted attacks). In this paper, we propose a novel method for Blackbox Attacks via Surrogate Ensemble Search (BASES) that can generate highly successful blackbox attacks using an extremely small number of queries. We first define a perturbation machine that generates a perturbed image by minimizing a weighted loss function over a fixed set of surrogate models. To generate an attack for a given victim model, we search over the weights in the loss function using queries generated by the perturbation machine. Since the dimension of the search space is small (same as the number of surrogate models), the search requires a small number of queries. We demonstrate that our proposed method achieves better success rate with at least 30x fewer queries compared to state-of-the-art methods on different image classifiers trained with ImageNet. In particular, our method requires as few as 3 queries per image (on average) to achieve more than a 90% success rate for targeted attacks and 1-2 queries per image for over a 99% success rate for untargeted attacks. Our method is also effective on Google Cloud Vision API and achieved a 91% untargeted attack success rate with 2.9 queries per image. We also show that the perturbations generated by our proposed method are highly transferable and can be adopted for hard-label blackbox attacks. We also show effectiveness of BASES for hiding attacks on object detectors.

We investigate the detection of botnet command and control (C2) hosts in massive IP traffic using machine learning methods. To this end, we use NetFlow data -- the industry standard for monitoring of IP traffic -- and ML models using two sets of features: conventional NetFlow variables and distributional features based on NetFlow variables. In addition to using static summaries of NetFlow features, we use quantiles of their IP-level distributions as input features in predictive models to predict whether an IP belongs to known botnet families. These models are used to develop intrusion detection systems to predict traffic traces identified with malicious attacks. The results are validated by matching predictions to existing denylists of published malicious IP addresses and deep packet inspection. The usage of our proposed novel distributional features, combined with techniques that enable modelling complex input feature spaces result in highly accurate predictions by our trained models.

Extraction of latent sources of complex stimuli is critical for making sense of the world. While the brain solves this blind source separation (BSS) problem continuously, its algorithms remain unknown. Previous work on biologically-plausible BSS algorithms assumed that observed signals are linear mixtures of statistically independent or uncorrelated sources, limiting the domain of applicability of these algorithms. To overcome this limitation, we propose novel biologically-plausible neural networks for the blind separation of potentially dependent/correlated sources. Differing from previous work, we assume some general geometric, not statistical, conditions on the source vectors allowing separation of potentially dependent/correlated sources. Concretely, we assume that the source vectors are sufficiently scattered in their domains which can be described by certain polytopes. Then, we consider recovery of these sources by the Det-Max criterion, which maximizes the determinant of the output correlation matrix to enforce a similar spread for the source estimates. Starting from this normative principle, and using a weighted similarity matching approach that enables arbitrary linear transformations adaptable by local learning rules, we derive two-layer biologically-plausible neural network algorithms that can separate mixtures into sources coming from a variety of source domains. We demonstrate that our algorithms outperform other biologically-plausible BSS algorithms on correlated source separation problems.

Machine Learning (ML) has achieved enormous success in solving a variety of problems in computer vision, speech recognition, object detection, to name a few. The principal reason for this success is the availability of huge datasets for training deep neural networks (DNNs). However, datasets cannot be publicly released if they contain sensitive information such as medical records, and data privacy becomes a major concern. Encryption methods could be a possible solution, however their deployment on ML applications seriously impacts classification accuracy and results in substantial computational overhead. Alternatively, obfuscation techniques could be used, but maintaining a good trade-off between visual privacy and accuracy is challenging. In this paper, we propose a method to generate secure synthetic datasets from the original private datasets. Given a network with Batch Normalization (BN) layers pretrained on the original dataset, we first record the class-wise BN layer statistics. Next, we generate the synthetic dataset by optimizing random noise such that the synthetic data match the layer-wise statistical distribution of original images. We evaluate our method on image classification datasets (CIFAR10, ImageNet) and show that synthetic data can be used in place of the original CIFAR10/ImageNet data for training networks from scratch, producing comparable classification performance. Further, to analyze visual privacy provided by our method, we use Image Quality Metrics and show high degree of visual dissimilarity between the original and synthetic images. Moreover, we show that our proposed method preserves data-privacy under various privacy-leakage attacks including Gradient Matching Attack, Model Memorization Attack, and GAN-based Attack.

In recent years, multilingual pre-trained language models have gained prominence due to their remarkable performance on numerous downstream Natural Language Processing tasks (NLP). However, pre-training these large multilingual language models requires a lot of training data, which is not available for African Languages. Active learning is a semi-supervised learning algorithm, in which a model consistently and dynamically learns to identify the most beneficial samples to train itself on, in order to achieve better optimization and performance on downstream tasks. Furthermore, active learning effectively and practically addresses real-world data scarcity. Despite all its benefits, active learning, in the context of NLP and especially multilingual language models pretraining, has received little consideration. In this paper, we present AfroLM, a multilingual language model pretrained from scratch on 23 African languages (the largest effort to date) using our novel self-active learning framework. Pretrained on a dataset significantly (14x) smaller than existing baselines, AfroLM outperforms many multilingual pretrained language models (AfriBERTa, XLMR-base, mBERT) on various NLP downstream tasks (NER, text classification, and sentiment analysis). Additional out-of-domain sentiment analysis experiments show that \textbf{AfroLM} is able to generalize well across various domains. We release the code source, and our datasets used in our framework at https://github.com/bonaventuredossou/MLM_AL.

While unsupervised skill discovery has shown promise in autonomously acquiring behavioral primitives, there is still a large methodological disconnect between task-agnostic skill pretraining and downstream, task-aware finetuning. We present Intrinsic Reward Matching (IRM), which unifies these two phases of learning via the $\textit{skill discriminator}$, a pretraining model component often discarded during finetuning. Conventional approaches finetune pretrained agents directly at the policy level, often relying on expensive environment rollouts to empirically determine the optimal skill. However, often the most concise yet complete description of a task is the reward function itself, and skill learning methods learn an $\textit{intrinsic}$ reward function via the discriminator that corresponds to the skill policy. We propose to leverage the skill discriminator to $\textit{match}$ the intrinsic and downstream task rewards and determine the optimal skill for an unseen task without environment samples, consequently finetuning with greater sample-efficiency. Furthermore, we generalize IRM to sequence skills and solve more complex, long-horizon tasks. We demonstrate that IRM enables us to utilize pretrained skills far more effectively than previous skill selection methods on the Unsupervised Reinforcement Learning Benchmark and on challenging tabletop manipulation tasks.

Previous analysis of regularized functional linear regression in a reproducing kernel Hilbert space (RKHS) typically requires the target function to be contained in this kernel space. This paper studies the convergence performance of divide-and-conquer estimators in the scenario that the target function does not necessarily reside in the underlying RKHS. As a decomposition-based scalable approach, the divide-and-conquer estimators of functional linear regression can substantially reduce the algorithmic complexities in time and memory. We develop an integral operator approach to establish sharp finite sample upper bounds for prediction with divide-and-conquer estimators under various regularity conditions of explanatory variables and target function. We also prove the asymptotic optimality of the derived rates by building the mini-max lower bounds. Finally, we consider the convergence of noiseless estimators and show that the rates can be arbitrarily fast under mild conditions.

Group equivariant convolutional neural networks (G-CNNs) have been successfully applied in geometric deep learning. Typically, G-CNNs have the advantage over CNNs that they do not waste network capacity on training symmetries that should have been hard-coded in the network. The recently introduced framework of PDE-based G-CNNs (PDE-G-CNNs) generalises G-CNNs. PDE-G-CNNs have the core advantages that they simultaneously 1) reduce network complexity, 2) increase classification performance, and 3) provide geometric interpretability. Their implementations primarily consist of linear and morphological convolutions with kernels. In this paper we show that the previously suggested approximative morphological kernels do not always accurately approximate the exact kernels accurately. More specifically, depending on the spatial anisotropy of the Riemannian metric, we argue that one must resort to sub-Riemannian approximations. We solve this problem by providing a new approximative kernel that works regardless of the anisotropy. We provide new theorems with better error estimates of the approximative kernels, and prove that they all carry the same reflectional symmetries as the exact ones. We test the effectiveness of multiple approximative kernels within the PDE-G-CNN framework on two datasets, and observe an improvement with the new approximative kernels. We report that the PDE-G-CNNs again allow for a considerable reduction of network complexity while having comparable or better performance than G-CNNs and CNNs on the two datasets. Moreover, PDE-G-CNNs have the advantage of better geometric interpretability over G-CNNs, as the morphological kernels are related to association fields from neurogeometry.

A powerful framework for studying graphs is to consider them as geometric graphs: nodes are randomly sampled from an underlying metric space, and any pair of nodes is connected if their distance is less than a specified neighborhood radius. Currently, the literature mostly focuses on uniform sampling and constant neighborhood radius. However, real-world graphs are likely to be better represented by a model in which the sampling density and the neighborhood radius can both vary over the latent space. For instance, in a social network communities can be modeled as densely sampled areas, and hubs as nodes with larger neighborhood radius. In this work, we first perform a rigorous mathematical analysis of this (more general) class of models, including derivations of the resulting graph shift operators. The key insight is that graph shift operators should be corrected in order to avoid potential distortions introduced by the non-uniform sampling. Then, we develop methods to estimate the unknown sampling density in a self-supervised fashion. Finally, we present exemplary applications in which the learnt density is used to 1) correct the graph shift operator and improve performance on a variety of tasks, 2) improve pooling, and 3) extract knowledge from networks. Our experimental findings support our theory and provide strong evidence for our model.

This paper introduces a deep neural network model for subband-based speech synthesizer. The model benefits from the short bandwidth of the subband signals to reduce the complexity of the time-domain speech generator. We employed the multi-level wavelet analysis/synthesis to decompose/reconstruct the signal into subbands in time domain. Inspired from the WaveNet, a convolutional neural network (CNN) model predicts subband speech signals fully in time domain. Due to the short bandwidth of the subbands, a simple network architecture is enough to train the simple patterns of the subbands accurately. In the ground truth experiments with teacher-forcing, the subband synthesizer outperforms the fullband model significantly in terms of both subjective and objective measures. In addition, by conditioning the model on the phoneme sequence using a pronunciation dictionary, we have achieved the fully time-domain neural model for subband-based text-to-speech (TTS) synthesizer, which is nearly end-to-end. The generated speech of the subband TTS shows comparable quality as the fullband one with a slighter network architecture for each subband.

Training highly performant deep neural networks (DNNs) typically requires the collection of a massive dataset and the use of powerful computing resources. Therefore, unauthorized redistribution of private pre-trained DNNs may cause severe economic loss for model owners. For protecting the ownership of DNN models, DNN watermarking schemes have been proposed by embedding secret information in a DNN model and verifying its presence for model ownership. However, existing DNN watermarking schemes compromise the model utility and are vulnerable to watermark removal attacks because a model is modified with a watermark. Alternatively, a new approach dubbed DEEPJUDGE was introduced to measure the similarity between a suspect model and a victim model without modifying the victim model. However, DEEPJUDGE would only be designed to detect the case where a suspect model's architecture is the same as a victim model's. In this work, we propose a novel DNN fingerprinting technique dubbed DEEPTASTER to prevent a new attack scenario in which a victim's data is stolen to build a suspect model. DEEPTASTER can effectively detect such data theft attacks even when a suspect model's architecture differs from a victim model's. To achieve this goal, DEEPTASTER generates a few adversarial images with perturbations, transforms them into the Fourier frequency domain, and uses the transformed images to identify the dataset used in a suspect model. The intuition is that those adversarial images can be used to capture the characteristics of DNNs built on a specific dataset. We evaluated the detection accuracy of DEEPTASTER on three datasets with three model architectures under various attack scenarios, including transfer learning, pruning, fine-tuning, and data augmentation. Overall, DEEPTASTER achieves a balanced accuracy of 94.95%, which is significantly better than 61.11% achieved by DEEPJUDGE in the same settings.

Lifelong learning (LL) is vital for advanced task-oriented dialogue (ToD) systems. To address the catastrophic forgetting issue of LL, generative replay methods are widely employed to consolidate past knowledge with generated pseudo samples. However, most existing generative replay methods use only a single task-specific token to control their models. This scheme is usually not strong enough to constrain the generative model due to insufficient information involved. In this paper, we propose a novel method, prompt conditioned VAE for lifelong learning (PCLL), to enhance generative replay by incorporating tasks' statistics. PCLL captures task-specific distributions with a conditional variational autoencoder, conditioned on natural language prompts to guide the pseudo-sample generation. Moreover, it leverages a distillation process to further consolidate past knowledge by alleviating the noise in pseudo samples. Experiments on natural language understanding tasks of ToD systems demonstrate that PCLL significantly outperforms competitive baselines in building LL models.

Problems which require both long-horizon planning and continuous control capabilities pose significant challenges to existing reinforcement learning agents. In this paper we introduce a novel hierarchical reinforcement learning agent which links temporally extended skills for continuous control with a forward model in a symbolic discrete abstraction of the environment's state for planning. We term our agent SEADS for Symbolic Effect-Aware Diverse Skills. We formulate an objective and corresponding algorithm which leads to unsupervised learning of a diverse set of skills through intrinsic motivation given a known state abstraction. The skills are jointly learned with the symbolic forward model which captures the effect of skill execution in the state abstraction. After training, we can leverage the skills as symbolic actions using the forward model for long-horizon planning and subsequently execute the plan using the learned continuous-action control skills. The proposed algorithm learns skills and forward models that can be used to solve complex tasks which require both continuous control and long-horizon planning capabilities with high success rate. It compares favorably with other flat and hierarchical reinforcement learning baseline agents and is successfully demonstrated with a real robot.

Standard multi-modal models assume the use of the same modalities in training and inference stages. However, in practice, the environment in which multi-modal models operate may not satisfy such assumption. As such, their performances degrade drastically if any modality is missing in the inference stage. We ask: how can we train a model that is robust to missing modalities? This paper seeks a set of good practices for multi-modal action recognition, with a particular interest in circumstances where some modalities are not available at an inference time. First, we study how to effectively regularize the model during training (e.g., data augmentation). Second, we investigate on fusion methods for robustness to missing modalities: we find that transformer-based fusion shows better robustness for missing modality than summation or concatenation. Third, we propose a simple modular network, ActionMAE, which learns missing modality predictive coding by randomly dropping modality features and tries to reconstruct them with the remaining modality features. Coupling these good practices, we build a model that is not only effective in multi-modal action recognition but also robust to modality missing. Our model achieves the state-of-the-arts on multiple benchmarks and maintains competitive performances even in missing modality scenarios. Codes are available at https://github.com/sangminwoo/ActionMAE.

We tackle the problem of aligning pre-trained large language models (LMs) with human preferences. If we view text generation as a sequential decision-making problem, reinforcement learning (RL) appears to be a natural conceptual framework. However, using RL for LM-based generation faces empirical challenges, including training instability due to the combinatorial action space, as well as a lack of open-source libraries and benchmarks customized for LM alignment. Thus, a question rises in the research community: is RL a practical paradigm for NLP? To help answer this, we first introduce an open-source modular library, RL4LMs (Reinforcement Learning for Language Models), for optimizing language generators with RL. The library consists of on-policy RL algorithms that can be used to train any encoder or encoder-decoder LM in the HuggingFace library (Wolf et al. 2020) with an arbitrary reward function. Next, we present the GRUE (General Reinforced-language Understanding Evaluation) benchmark, a set of 6 language generation tasks which are supervised not by target strings, but by reward functions which capture automated measures of human preference.GRUE is the first leaderboard-style evaluation of RL algorithms for NLP tasks. Finally, we introduce an easy-to-use, performant RL algorithm, NLPO (Natural Language Policy Optimization)} that learns to effectively reduce the combinatorial action space in language generation. We show 1) that RL techniques are generally better than supervised methods at aligning LMs to human preferences; and 2) that NLPO exhibits greater stability and performance than previous policy gradient methods (e.g., PPO (Schulman et al. 2017)), based on both automatic and human evaluation.

We introduce AVCAffe, the first Audio-Visual dataset consisting of Cognitive load and Affect attributes. We record AVCAffe by simulating remote work scenarios over a video-conferencing platform, where subjects collaborate to complete a number of cognitively engaging tasks. AVCAffe is the largest originally collected (not collected from the Internet) affective dataset in English language. We recruit 106 participants from 18 different countries of origin, spanning an age range of 18 to 57 years old, with a balanced male-female ratio. AVCAffe comprises a total of 108 hours of video, equivalent to more than 58,000 clips along with task-based self-reported ground truth labels for arousal, valence, and cognitive load attributes such as mental demand, temporal demand, effort, and a few others. We believe AVCAffe would be a challenging benchmark for the deep learning research community given the inherent difficulty of classifying affect and cognitive load in particular. Moreover, our dataset fills an existing timely gap by facilitating the creation of learning systems for better self-management of remote work meetings, and further study of hypotheses regarding the impact of remote work on cognitive load and affective states.

Data-driven predictive solutions predominant in commercial applications tend to suffer from biases and stereotypes, which raises equity concerns. Prediction models may discover, use, or amplify spurious correlations based on gender or other protected personal characteristics, thus discriminating against marginalized groups. Mitigating gender bias has become an important research focus in natural language processing (NLP) and is an area where annotated corpora are available. Data augmentation reduces gender bias by adding counterfactual examples to the training dataset. In this work, we show that some of the examples in the augmented dataset can be not important or even harmful for fairness. We hence propose a general method for pruning both the factual and counterfactual examples to maximize the model's fairness as measured by the demographic parity, equality of opportunity, and equality of odds. The fairness achieved by our method surpasses that of data augmentation on three text classification datasets, using no more than half of the examples in the augmented dataset. Our experiments are conducted using models of varying sizes and pre-training settings.

Neural networks have shown great predictive power when dealing with various unstructured data such as images and natural languages. The Bayesian neural network captures the uncertainty of prediction by putting a prior distribution for the parameter of the model and computing the posterior distribution. In this paper, we show that the Bayesian neural network using spike-and-slab prior has consistency with nearly minimax convergence rate when the true regression function is in the Besov space. Even when the smoothness of the regression function is unknown the same posterior convergence rate holds and thus the spike-and-slab prior is adaptive to the smoothness of the regression function. We also consider the shrinkage prior, which is more feasible than other priors, and show that it has the same convergence rate. In other words, we propose a practical Bayesian neural network with guaranteed asymptotic properties.

Federated learning enables multiple decentralized clients to learn collaboratively without sharing the local training data. However, the expensive annotation cost to acquire data labels on local clients remains an obstacle in utilizing local data. In this paper, we propose a federated active learning paradigm to efficiently learn a global model with limited annotation budget while protecting data privacy in a decentralized learning way. The main challenge faced by federated active learning is the mismatch between the active sampling goal of the global model on the server and that of the asynchronous local clients. This becomes even more significant when data is distributed non-IID across local clients. To address the aforementioned challenge, we propose Knowledge-Aware Federated Active Learning (KAFAL), which consists of Knowledge-Specialized Active Sampling (KSAS) and Knowledge-Compensatory Federated Update (KCFU). KSAS is a novel active sampling method tailored for the federated active learning problem. It deals with the mismatch challenge by sampling actively based on the discrepancies between local and global models. KSAS intensifies specialized knowledge in local clients, ensuring the sampled data to be informative for both the local clients and the global model. KCFU, in the meantime, deals with the client heterogeneity caused by limited data and non-IID data distributions. It compensates for each client's ability in weak classes by the assistance of the global model. Extensive experiments and analyses are conducted to show the superiority of KSAS over the state-of-the-art active learning methods and the efficiency of KCFU under the federated active learning framework.

In electronic health records (EHRs), irregular time-series (ITS) occur naturally due to patient health dynamics, reflected by irregular hospital visits, diseases/conditions and the necessity to measure different vitals signs at each visit etc. ITS present challenges in training machine learning algorithms which mostly are built on assumption of coherent fixed dimensional feature space. In this paper, we propose a novel COntinuous patient state PERceiver model, called COPER, to cope with ITS in EHRs. COPER uses Perceiver model and the concept of neural ordinary differential equations (ODEs) to learn the continuous time dynamics of patient state, i.e., continuity of input space and continuity of output space. The neural ODEs help COPER to generate regular time-series to feed to Perceiver model which has the capability to handle multi-modality large-scale inputs. To evaluate the performance of the proposed model, we use in-hospital mortality prediction task on MIMIC-III dataset and carefully design experiments to study irregularity. The results are compared with the baselines which prove the efficacy of the proposed model.

Rigid Point Cloud Registration (PCR) algorithms aim to estimate the 6-DOF relative motion between two point clouds, which is important in various fields, including autonomous driving. Recent years have seen a significant improvement in global PCR algorithms, i.e. algorithms that can handle a large relative motion. This has been demonstrated in various scenarios, including indoor scenes, but has only been minimally tested in the Automotive setting, where point clouds are produced by vehicle-mounted LiDAR sensors. In this work, we aim to answer questions that are important for automotive applications, including: which of the new algorithms is the most accurate, and which is fastest? How transferable are deep-learning approaches, e.g. what happens when you train a network with data from Boston, and run it in a vehicle in Singapore? How small can the overlap between point clouds be before the algorithms start to deteriorate? To what extent are the algorithms rotation invariant? Our results are at times surprising. When comparing robust parameter estimation methods for registration, we find that the fastest and most accurate is not one of the newest approaches. Instead, it is a modern variant of the well known RANSAC technique. We also suggest a new outlier filtering method, Grid-Prioritized Filtering (GPF), to further improve it. An additional contribution of this work is an algorithm for selecting challenging sets of frame-pairs from automotive LiDAR datasets. This enables meaningful benchmarking in the Automotive LiDAR setting, and can also improve training for learning algorithms.

Online data streams make training machine learning models hard because of distribution shift and new patterns emerging over time. For natural language processing (NLP) tasks that utilize a collection of features based on lexicons and rules, it is important to adapt these features to the changing data. To address this challenge we introduce PyTAIL, a python library, which allows a human in the loop approach to actively train NLP models. PyTAIL enhances generic active learning, which only suggests new instances to label by also suggesting new features like rules and lexicons to label. Furthermore, PyTAIL is flexible enough for users to accept, reject, or update rules and lexicons as the model is being trained. Finally, we simulate the performance of PyTAIL on existing social media benchmark datasets for text classification. We compare various active learning strategies on these benchmarks. The model closes the gap with as few as 10% of the training data. Finally, we also highlight the importance of tracking evaluation metric on remaining data (which is not yet merged with active learning) alongside the test dataset. This highlights the effectiveness of the model in accurately annotating the remaining dataset, which is especially suitable for batch processing of large unlabelled corpora. PyTAIL will be available at https://github.com/socialmediaie/pytail.

Recognizing out-of-distribution (OOD) samples is critical for machine learning systems deployed in the open world. The vast majority of OOD detection methods are driven by a single modality (e.g., either vision or language), leaving the rich information in multi-modal representations untapped. Inspired by the recent success of vision-language pre-training, this paper enriches the landscape of OOD detection from a single-modal to a multi-modal regime. Particularly, we propose Maximum Concept Matching (MCM), a simple yet effective zero-shot OOD detection method based on aligning visual features with textual concepts. We contribute in-depth analysis and theoretical insights to understand the effectiveness of MCM. Extensive experiments demonstrate that MCM achieves superior performance on a wide variety of real-world tasks. MCM with vision-language features outperforms a common baseline with pure visual features on a hard OOD task with semantically similar classes by 13.1% (AUROC). Code is available at https://github.com/deeplearning-wisc/MCM.

Many real-world recognition problems are characterized by long-tailed label distributions. These distributions make representation learning highly challenging due to limited generalization over the tail classes. If the test distribution differs from the training distribution, e.g. uniform versus long-tailed, the problem of the distribution-shift needs to be addressed. A recent line of work proposes learning multiple diverse experts to tackle this issue. Ensemble diversity is encouraged by various techniques, e.g. by specializing different experts on the head and the tail classes. In this work, we take an analytical approach, and extend the notion of logit adjustment to ensembles to form a Balanced Product of Experts (BalPoE). BalPoE generalizes several previous approaches, and combines a family of experts with different test-time target distributions. We show how to properly define these distributions and combine the experts in order to achieve unbiased predictions, by proving that the ensemble is Fisher-consistent for minimizing the balanced error. Our theoretical analysis shows that our balanced ensemble requires calibrated experts, which we achieve in practice using mixup. We conduct extensive experiments and our method obtains new state-of-the-art results on three long-tailed datasets: CIFAR-100-LT, ImageNet-LT and iNaturalist-2018. Our code will be released upon paper acceptance.

There is a growing concern about typically opaque decision-making with high-performance machine learning algorithms. Providing an explanation of the reasoning process in domain-specific terms can be crucial for adoption in risk-sensitive domains such as healthcare. We argue that machine learning algorithms should be interpretable by design and that the language in which these interpretations are expressed should be domain- and task-dependent. Consequently, we base our model's prediction on a family of user-defined and task-specific binary functions of the data, each having a clear interpretation to the end-user. We then minimize the expected number of queries needed for accurate prediction on any given input. As the solution is generally intractable, following prior work, we choose the queries sequentially based on information gain. However, in contrast to previous work, we need not assume the queries are conditionally independent. Instead, we leverage a stochastic generative model (VAE) and an MCMC algorithm (Unadjusted Langevin) to select the most informative query about the input based on previous query-answers. This enables the online determination of a query chain of whatever depth is required to resolve prediction ambiguities. Finally, experiments on vision and NLP tasks demonstrate the efficacy of our approach and its superiority over post-hoc explanations.

Information-directed sampling (IDS) has revealed its potential as a data-efficient algorithm for reinforcement learning (RL). However, theoretical understanding of IDS for Markov Decision Processes (MDPs) is still limited. We develop novel information-theoretic tools to bound the information ratio and cumulative information gain about the learning target. Our theoretical results shed light on the importance of choosing the learning target such that the practitioners can balance the computation and regret bounds. As a consequence, we derive prior-free Bayesian regret bounds for vanilla-IDS which learns the whole environment under tabular finite-horizon MDPs. In addition, we propose a computationally-efficient regularized-IDS that maximizes an additive form rather than the ratio form and show that it enjoys the same regret bound as vanilla-IDS. With the aid of rate-distortion theory, we improve the regret bound by learning a surrogate, less informative environment. Furthermore, we extend our analysis to linear MDPs and prove similar regret bounds for Thompson sampling as a by-product.

Existing benchmarks for grounding language in interactive environments either lack real-world linguistic elements, or prove difficult to scale up due to substantial human involvement in the collection of data or feedback signals. To bridge this gap, we develop WebShop -- a simulated e-commerce website environment with $1.18$ million real-world products and $12,087$ crowd-sourced text instructions. Given a text instruction specifying a product requirement, an agent needs to navigate multiple types of webpages and issue diverse actions to find, customize, and purchase an item. WebShop provides several challenges for language grounding including understanding compositional instructions, query (re-)formulation, comprehending and acting on noisy text in webpages, and performing strategic exploration. We collect over $1,600$ human demonstrations for the task, and train and evaluate a diverse range of agents using reinforcement learning, imitation learning, and pre-trained image and language models. Our best model achieves a task success rate of $29\%$, which outperforms rule-based heuristics ($9.6\%$) but is far lower than human expert performance ($59\%$). We also analyze agent and human trajectories and ablate various model components to provide insights for developing future agents with stronger language understanding and decision making abilities. Finally, we show that agents trained on WebShop exhibit non-trivial sim-to-real transfer when evaluated on amazon.com and ebay.com, indicating the potential value of WebShop in developing practical web-based agents that can operate in the wild.

In multi-label classification, each example in a dataset may be annotated as belonging to one or more classes (or none of the classes). Example applications include image (or document) tagging where each possible tag either applies to a particular image (or document) or not. With many possible classes to consider, data annotators are likely to make errors when labeling such data in practice. Here we consider algorithms for finding mislabeled examples in multi-label classification datasets. We propose an extension of the Confident Learning framework to this setting, as well as a label quality score that ranks examples with label errors much higher than those which are correctly labeled. Both approaches can utilize any trained classifier. After demonstrating that our methodology empirically outperforms other algorithms for label error detection, we apply our approach to discover many label errors in the CelebA image tagging dataset.

Current state-of-the-art vision-and-language models are evaluated on tasks either individually or in a multi-task setting, overlooking the challenges of continually learning (CL) tasks as they arrive. Existing CL benchmarks have facilitated research on task adaptation and mitigating "catastrophic forgetting", but are limited to vision-only and language-only tasks. We present CLiMB, a benchmark to study the challenge of learning multimodal tasks in a CL setting, and to systematically evaluate how upstream continual learning can rapidly generalize to new multimodal and unimodal tasks. CLiMB includes implementations of several CL algorithms and a modified Vision-Language Transformer (ViLT) model that can be deployed on both multimodal and unimodal tasks. We find that common CL methods can help mitigate forgetting during multimodal task learning, but do not enable cross-task knowledge transfer. We envision that CLiMB will facilitate research on a new class of CL algorithms for this challenging multimodal setting.

We introduce new planning and reinforcement learning algorithms for discounted MDPs that utilize an approximate model of the environment to accelerate the convergence of the value function. Inspired by the splitting approach in numerical linear algebra, we introduce Operator Splitting Value Iteration (OS-VI) for both Policy Evaluation and Control problems. OS-VI achieves a much faster convergence rate when the model is accurate enough. We also introduce a sample-based version of the algorithm called OS-Dyna. Unlike the traditional Dyna architecture, OS-Dyna still converges to the correct value function in presence of model approximation error.

Due to the lack of a method to efficiently represent the multimodal information of a protein, including its structure and sequence information, predicting compound-protein binding affinity (CPA) still suffers from low accuracy when applying machine learning methods. To overcome this limitation, in a novel end-to-end architecture (named FeatNN), we develop a coevolutionary strategy to jointly represent the structure and sequence features of proteins and ultimately optimize the mathematical models for predicting CPA. Furthermore, from the perspective of data-driven approach, we proposed a rational method that can utilize both high- and low-quality databases to optimize the accuracy and generalization ability of FeatNN in CPA prediction tasks. Notably, we visually interpret the feature interaction process between sequence and structure in the rationally designed architecture. As a result, FeatNN considerably outperforms the state-of-the-art (SOTA) baseline in virtual drug screening tasks, indicating the feasibility of this approach for practical use. FeatNN provides an outstanding method for higher CPA prediction accuracy and better generalization ability by efficiently representing multimodal information of proteins via a coevolutionary strategy.

In general, convolutional neural networks (CNNs) are easy to train, but their essential properties, such as generalization error and adversarial robustness, are hard to control. Recent research demonstrated that singular values of convolutional layers significantly affect such elusive properties and offered several methods for controlling them. Nevertheless, these methods present an intractable computational challenge or resort to coarse approximations. In this paper, we offer a principled approach to alleviating constraints of the prior art at the expense of an insignificant reduction in layer expressivity. Our method is based on the tensor-train decomposition; it retains control over the actual singular values of convolutional mappings while providing structurally sparse and hardware-friendly representation. We demonstrate the improved properties of modern CNNs with our method and analyze its impact on the model performance, calibration, and adversarial robustness. The source code is available at: https://github.com/WhiteTeaDragon/practical_svd_conv

Offline reinforcement learning, which aims at optimizing sequential decision-making strategies with historical data, has been extensively applied in real-life applications. State-Of-The-Art algorithms usually leverage powerful function approximators (e.g. neural networks) to alleviate the sample complexity hurdle for better empirical performances. Despite the successes, a more systematic understanding of the statistical complexity for function approximation remains lacking. Towards bridging the gap, we take a step by considering offline reinforcement learning with differentiable function class approximation (DFA). This function class naturally incorporates a wide range of models with nonlinear/nonconvex structures. Most importantly, we show offline RL with differentiable function approximation is provably efficient by analyzing the pessimistic fitted Q-learning (PFQL) algorithm, and our results provide the theoretical basis for understanding a variety of practical heuristics that rely on Fitted Q-Iteration style design. In addition, we further improve our guarantee with a tighter instance-dependent characterization. We hope our work could draw interest in studying reinforcement learning with differentiable function approximation beyond the scope of current research.

Decoders built on Gaussian processes (GPs) are enticing due to the marginalisation over the non-linear function space. Such models (also known as GP-LVMs) are often expensive and notoriously difficult to train in practice, but can be scaled using variational inference and inducing points. In this paper, we revisit active set approximations. We develop a new stochastic estimate of the log-marginal likelihood based on recently discovered links to cross-validation, and propose a computationally efficient approximation thereof. We demonstrate that the resulting stochastic active sets (SAS) approximation significantly improves the robustness of GP decoder training while reducing computational cost. The SAS-GP obtains more structure in the latent space, scales to many datapoints and learns better representations than variational autoencoders, which is rarely the case for GP decoders.

Machine learning (ML) models have been deployed for high-stakes applications. Due to class imbalance in the sensitive attribute observed in the datasets, ML models are unfair on minority subgroups identified by a sensitive attribute, such as race and sex. In-processing fairness algorithms ensure model predictions are independent of sensitive attribute. Furthermore, ML models are vulnerable to attribute inference attacks where an adversary can identify the values of sensitive attribute by exploiting their distinguishable model predictions. Despite privacy and fairness being important pillars of trustworthy ML, the privacy risk introduced by fairness algorithms with respect to attribute leakage has not been studied. We identify attribute inference attacks as an effective measure for auditing blackbox fairness algorithms to enable model builder to account for privacy and fairness in the model design. We proposed Dikaios, a privacy auditing tool for fairness algorithms for model builders which leveraged a new effective attribute inference attack that account for the class imbalance in sensitive attributes through an adaptive prediction threshold. We evaluated Dikaios to perform a privacy audit of two in-processing fairness algorithms over five datasets. We show that our attribute inference attacks with adaptive prediction threshold significantly outperform prior attacks. We highlighted the limitations of in-processing fairness algorithms to ensure indistinguishable predictions across different values of sensitive attributes. Indeed, the attribute privacy risk of these in-processing fairness schemes is highly variable according to the proportion of the sensitive attributes in the dataset. This unpredictable effect of fairness mechanisms on the attribute privacy risk is an important limitation on their utilization which has to be accounted by the model builder.

We explore the application of a nonlinear MCMC technique first introduced in [1] to problems in Bayesian machine learning. We provide a convergence guarantee in total variation that uses novel results for long-time convergence and large-particle ("propagation of chaos") convergence. We apply this nonlinear MCMC technique to sampling problems including a Bayesian neural network on CIFAR10.

The Synthetic Control method has pioneered a class of powerful data-driven techniques to estimate the counterfactual reality of a unit from donor units. At its core, the technique involves a linear model fitted on the pre-intervention period that combines donor outcomes to yield the counterfactual. However, linearly combining spatial information at each time instance using time-agnostic weights fails to capture important inter-unit and intra-unit temporal contexts and complex nonlinear dynamics of real data. We instead propose an approach to use local spatiotemporal information before the onset of the intervention as a promising way to estimate the counterfactual sequence. To this end, we suggest a Transformer model that leverages particular positional embeddings, a modified decoder attention mask, and a novel pre-training task to perform spatiotemporal sequence-to-sequence modeling. Our experiments on synthetic data demonstrate the efficacy of our method in the typical small donor pool setting and its robustness against noise. We also generate actionable healthcare insights at the population and patient levels by simulating a state-wide public health policy to evaluate its effectiveness, an in silico trial for asthma medications to support randomized controlled trials, and a medical intervention for patients with Friedreich's ataxia to improve clinical decision-making and promote personalized therapy.

Inspired by biological neurons, the activation functions play an essential part in the learning process of any artificial neural network commonly used in many real-world problems. Various activation functions have been proposed in the literature for classification as well as regression tasks. In this work, we survey the activation functions that have been employed in the past as well as the current state-of-the-art. In particular, we present various developments in activation functions over the years and the advantages as well as disadvantages or limitations of these activation functions. We also discuss classical (fixed) activation functions, including rectifier units, and adaptive activation functions. In addition to presenting the taxonomy of activation functions based on characterization, a taxonomy of activation functions based on applications is also presented. To this end, the systematic comparison of various fixed and adaptive activation functions is performed for classification data sets such as the MNIST, CIFAR-10, and CIFAR-100. In recent years, a physics-informed machine learning framework has emerged for solving problems related to scientific computations. To this purpose, we also discuss various requirements for activation functions that have been used in the physics-informed machine learning framework. Furthermore, various comparisons are made among different fixed and adaptive activation functions using various machine learning libraries such as TensorFlow, Pytorch, and JAX.

Inferring causal structure from data is a challenging task of fundamental importance in science. Observational data are often insufficient to identify a system's causal structure uniquely. While conducting interventions (i.e., experiments) can improve the identifiability, such samples are usually challenging and expensive to obtain. Hence, experimental design approaches for causal discovery aim to minimize the number of interventions by estimating the most informative intervention target. In this work, we propose a novel Gradient-based Intervention Targeting method, abbreviated GIT, that 'trusts' the gradient estimator of a gradient-based causal discovery framework to provide signals for the intervention acquisition function. We provide extensive experiments in simulated and real-world datasets and demonstrate that GIT performs on par with competitive baselines, surpassing them in the low-data regime.

We consider representation learning of 3D molecular graphs in which each atom is associated with a spatial position in 3D. This is an under-explored area of research, and a principled message passing framework is currently lacking. In this work, we conduct analyses in the spherical coordinate system (SCS) for the complete identification of 3D graph structures. Based on such observations, we propose the spherical message passing (SMP) as a novel and powerful scheme for 3D molecular learning. SMP dramatically reduces training complexity, enabling it to perform efficiently on large-scale molecules. In addition, SMP is capable of distinguishing almost all molecular structures, and the uncovered cases may not exist in practice. Based on meaningful physically-based representations of 3D information, we further propose the SphereNet for 3D molecular learning. Experimental results demonstrate that the use of meaningful 3D information in SphereNet leads to significant performance improvements in prediction tasks. Our results also demonstrate the advantages of SphereNet in terms of capability, efficiency, and scalability. Our code is publicly available as part of the DIG library (https://github.com/divelab/DIG).

In this paper, we move towards combining large parametric models with non-parametric prototypical networks. We propose prototypical fine-tuning, a novel prototypical framework for fine-tuning pretrained language models (LM), which automatically learns a bias to improve predictive performance for varying data sizes, especially low-resource settings. Our prototypical fine-tuning approach can automatically adjust the model capacity according to the number of data points and the model's inherent attributes. Moreover, we propose four principles for effective prototype fine-tuning towards the optimal solution. Experimental results across various datasets show that our work achieves significant performance improvements under various low-resource settings, as well as comparable and usually better performances in high-resource scenarios.

Feature matching is a challenging computer vision task that involves finding correspondences between two images of a 3D scene. In this paper we consider the dense approach instead of the more common sparse paradigm, thus striving to find all correspondences. Perhaps counter-intuitively, dense methods have previously shown inferior performance to their sparse and semi-sparse counterparts for estimation of two-view geometry. This changes with our novel dense method, which outperforms both dense and sparse methods on geometry estimation. The novelty is threefold: First, we propose a kernel regression global matcher. Secondly, we propose warp refinement through stacked feature maps and depthwise convolution kernels. Thirdly, we propose learning dense confidence through consistent depth and a balanced sampling approach for dense confidence maps. Through extensive experiments we confirm that our proposed dense method, \textbf{D}ense \textbf{K}ernelized Feature \textbf{M}atching, sets a new state-of-the-art on multiple geometry estimation benchmarks. In particular, we achieve an improvement on MegaDepth-1500 of +4.9 and +8.9 AUC$@5^{\circ}$ compared to the best previous sparse method and dense method respectively. Our code is provided at https://github.com/Parskatt/dkm

SATNet is a differentiable constraint solver with a custom backpropagation algorithm, which can be used as a layer in a deep-learning system. It is a promising proposal for bridging deep learning and logical reasoning. In fact, SATNet has been successfully applied to learn, among others, the rules of a complex logical puzzle, such as Sudoku, just from input and output pairs where inputs are given as images. In this paper, we show how to improve the learning of SATNet by exploiting symmetries in the target rules of a given but unknown logical puzzle or more generally a logical formula. We present SymSATNet, a variant of SATNet that translates the given symmetries of the target rules to a condition on the parameters of SATNet and requires that the parameters should have a particular parametric form that guarantees the condition. The requirement dramatically reduces the number of parameters to learn for the rules with enough symmetries, and makes the parameter learning of SymSATNet much easier than that of SATNet. We also describe a technique for automatically discovering symmetries of the target rules from examples. Our experiments with Sudoku and Rubik's cube show the substantial improvement of SymSATNet over the baseline SATNet.

The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic Cluster Expansion (ACE), which unified many of the earlier ideas around atom density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message passing neural network with equivariant features that showed state of the art accuracy. In this work, we construct a mathematical framework that unifies these models: ACE is generalised so that it can be recast as one layer of a multi-layer architecture. From another point of view, the linearised version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in the unified design space. We demonstrate this by an ablation study of NequIP via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, and shed some light on which design choices are critical for achieving high accuracy. Finally, we present BOTNet (Body-Ordered-Tensor-Network), a much-simplified version of NequIP, which has an interpretable architecture and maintains accuracy on benchmark datasets.

Visual search is a ubiquitous challenge in natural vision, including daily tasks such as finding a friend in a crowd or searching for a car in a parking lot. Human rely heavily on relevant target features to perform goal-directed visual search. Meanwhile, context is of critical importance for locating a target object in complex scenes as it helps narrow down the search area and makes the search process more efficient. However, few works have combined both target and context information in visual search computational models. Here we propose a zero-shot deep learning architecture, TCT (Target and Context-aware Transformer), that modulates self attention in the Vision Transformer with target and contextual relevant information to enable human-like zero-shot visual search performance. Target modulation is computed as patch-wise local relevance between the target and search images, whereas contextual modulation is applied in a global fashion. We conduct visual search experiments on TCT and other competitive visual search models on three natural scene datasets with varying levels of difficulty. TCT demonstrates human-like performance in terms of search efficiency and beats the SOTA models in challenging visual search tasks. Importantly, TCT generalizes well across datasets with novel objects without retraining or fine-tuning. Furthermore, we also introduce a new dataset to benchmark models for invariant visual search under incongruent contexts. TCT manages to search flexibly via target and context modulation, even under incongruent contexts.

Dermatological classification algorithms developed without sufficiently diverse training data may generalize poorly across populations. While intentional data collection and annotation offer the best means for improving representation, new computational approaches for generating training data may also aid in mitigating the effects of sampling bias. In this paper, we show that DALL$\cdot$E 2, a large-scale text-to-image diffusion model, can produce photorealistic images of skin disease across skin types. Using the Fitzpatrick 17k dataset as a benchmark, we demonstrate that augmenting training data with DALL$\cdot$E 2-generated synthetic images improves classification of skin disease overall and especially for underrepresented groups.

Evaluating new techniques on realistic datasets plays a crucial role in the development of ML research and its broader adoption by practitioners. In recent years, there has been a significant increase of publicly available unstructured data resources for computer vision and NLP tasks. However, tabular data -- which is prevalent in many high-stakes domains -- has been lagging behind. To bridge this gap, we present Bank Account Fraud (BAF), the first publicly available 1 privacy-preserving, large-scale, realistic suite of tabular datasets. The suite was generated by applying state-of-the-art tabular data generation techniques on an anonymized,real-world bank account opening fraud detection dataset. This setting carries a set of challenges that are commonplace in real-world applications, including temporal dynamics and significant class imbalance. Additionally, to allow practitioners to stress test both performance and fairness of ML methods, each dataset variant of BAF contains specific types of data bias. With this resource, we aim to provide the research community with a more realistic, complete, and robust test bed to evaluate novel and existing methods.

Unintended memorization of various information granularity has garnered academic attention in recent years, e.g. membership inference and property inference. How to inversely use this privacy leakage to facilitate real-world applications is a growing direction; the current efforts include dataset ownership inference and user auditing. Standing on the data lifecycle and ML model production, we propose an inference process named Data Provenance Inference, which is to infer the generation, collection or processing property of the ML training data, to assist ML developers in locating the training data gaps without maintaining strenuous metadata. We formularly define the data provenance and the data provenance inference task in ML training. Then we propose a novel inference strategy combining embedded-space multiple instance classification and shadow learning. Comprehensive evaluations cover language, visual and structured data in black-box and white-box settings, with diverse kinds of data provenance (i.e. business, county, movie, user). Our best inference accuracy achieves 98.96% in the white-box text model when "author" is the data provenance. The experimental results indicate that, in general, the inference performance positively correlated with the amount of reference data for inference, the depth and also the amount of the parameter of the accessed layer. Furthermore, we give a post-hoc statistical analysis of the data provenance definition to explain when our proposed method works well.

Bayesian neural networks (BNNs) have been an important framework in the study of uncertainty quantification. Deterministic variational inference, one of the inference methods, utilizes moment propagation to compute the predictive distributions and objective functions. Unfortunately, deriving the moments requires computationally expensive Taylor expansion in nonlinear functions, such as a rectified linear unit (ReLU) or a sigmoid function. Therefore, a new nonlinear function that realizes faster moment propagation than conventional functions is required. In this paper, we propose a novel nonlinear function named moment propagating-Gaussian error linear unit (MP-GELU) that enables the fast derivation of first and second moments in BNNs. MP-GELU enables the analytical computation of moments by applying nonlinearity to the input statistics, thereby reducing the computationally expensive calculations required for nonlinear functions. In empirical experiments on regression tasks, we observed that the proposed MP-GELU provides higher prediction accuracy and better quality of uncertainty with faster execution than those of ReLU-based BNNs.

Leveraging transfer learning has recently been shown to be an effective strategy for training large models with Differential Privacy (DP). Moreover, somewhat surprisingly, recent works have found that privately training just the last layer of a pre-trained model provides the best utility with DP. While past studies largely rely on algorithms like DP-SGD for training large models, in the specific case of privately learning from features, we observe that computational burden is low enough to allow for more sophisticated optimization schemes, including second-order methods. To that end, we systematically explore the effect of design parameters such as loss function and optimization algorithm. We find that, while commonly used logistic regression performs better than linear regression in the non-private setting, the situation is reversed in the private setting. We find that linear regression is much more effective than logistic regression from both privacy and computational aspects, especially at stricter epsilon values ($\epsilon < 1$). On the optimization side, we also explore using Newton's method, and find that second-order information is quite helpful even with privacy, although the benefit significantly diminishes with stricter privacy guarantees. While both methods use second-order information, least squares is effective at lower epsilons while Newton's method is effective at larger epsilon values. To combine the benefits of both, we propose a novel algorithm called DP-FC, which leverages feature covariance instead of the Hessian of the logistic regression loss and performs well across all $\epsilon$ values we tried. With this, we obtain new SOTA results on ImageNet-1k, CIFAR-100 and CIFAR-10 across all values of $\epsilon$ typically considered. Most remarkably, on ImageNet-1K, we obtain top-1 accuracy of 88\% under (8, $8 * 10^{-7}$)-DP and 84.3\% under (0.1, $8 * 10^{-7}$)-DP.

We introduce the first work to explore web-scale diffusion models for robotics. DALL-E-Bot enables a robot to rearrange objects in a scene, by first inferring a text description of those objects, then generating an image representing a natural, human-like arrangement of those objects, and finally physically arranging the objects according to that image. The significance is that we achieve this zero-shot using DALL-E, without needing any further data collection or training. Encouraging real-world results with human studies show that this is a promising direction for the future of web-scale robot learning. We also propose a list of recommendations to the text-to-image community, to align further developments of these models with applications to robotics.

Weak supervision (WS) is a rich set of techniques that produce pseudolabels by aggregating easily obtained but potentially noisy label estimates from a variety of sources. WS is theoretically well understood for binary classification, where simple approaches enable consistent estimation of pseudolabel noise rates. Using this result, it has been shown that downstream models trained on the pseudolabels have generalization guarantees nearly identical to those trained on clean labels. While this is exciting, users often wish to use WS for structured prediction, where the output space consists of more than a binary or multi-class label set: e.g. rankings, graphs, manifolds, and more. Do the favorable theoretical properties of WS for binary classification lift to this setting? We answer this question in the affirmative for a wide range of scenarios. For labels taking values in a finite metric space, we introduce techniques new to weak supervision based on pseudo-Euclidean embeddings and tensor decompositions, providing a nearly-consistent noise rate estimator. For labels in constant-curvature Riemannian manifolds, we introduce new invariants that also yield consistent noise rate estimation. In both cases, when using the resulting pseudolabels in concert with a flexible downstream model, we obtain generalization guarantees nearly identical to those for models trained on clean data. Several of our results, which can be viewed as robustness guarantees in structured prediction with noisy labels, may be of independent interest. Empirical evaluation validates our claims and shows the merits of the proposed method.

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data, obtained via costly methods such as ab initio calculations or experimental evaluation. By leveraging a series of material-specific transformations, we introduce CrystalCLR, a framework for constrastive learning of representations with crystal graph neural networks. With the addition of a novel loss function, our framework is able to learn representations competitive with engineered fingerprinting methods. We also demonstrate that via model finetuning, contrastive pretraining can improve the performance of graph neural networks for prediction of material properties and significantly outperform traditional ML models that use engineered fingerprints. Lastly, we observe that CrystalCLR produces material representations that form clusters by compound class.

ML-based Phishing URL (MLPU) detectors serve as the first level of defence to protect users and organisations from being victims of phishing attacks. Lately, few studies have launched successful adversarial attacks against specific MLPU detectors raising questions about their practical reliability and usage. Nevertheless, the robustness of these systems has not been extensively investigated. Therefore, the security vulnerabilities of these systems, in general, remain primarily unknown which calls for testing the robustness of these systems. In this article, we have proposed a methodology to investigate the reliability and robustness of 50 representative state-of-the-art MLPU models. Firstly, we have proposed a cost-effective Adversarial URL generator URLBUG that created an Adversarial URL dataset. Subsequently, we reproduced 50 MLPU (traditional ML and Deep learning) systems and recorded their baseline performance. Lastly, we tested the considered MLPU systems on Adversarial Dataset and analyzed their robustness and reliability using box plots and heat maps. Our results showed that the generated adversarial URLs have valid syntax and can be registered at a median annual price of \$11.99. Out of 13\% of the already registered adversarial URLs, 63.94\% were used for malicious purposes. Moreover, the considered MLPU models Matthew Correlation Coefficient (MCC) dropped from a median 0.92 to 0.02 when tested against $Adv_\mathrm{data}$, indicating that the baseline MLPU models are unreliable in their current form. Further, our findings identified several security vulnerabilities of these systems and provided future directions for researchers to design dependable and secure MLPU systems.

In the research area of reinforcement learning (RL), frequently novel and promising methods are developed and introduced to the RL community. However, although many researchers are keen to apply their methods on real-world problems, implementing such methods in real industry environments often is a frustrating and tedious process. Generally, academic research groups have only limited access to real industrial data and applications. For this reason, new methods are usually developed, evaluated and compared by using artificial software benchmarks. On one hand, these benchmarks are designed to provide interpretable RL training scenarios and detailed insight into the learning process of the method on hand. On the other hand, they usually do not share much similarity with industrial real-world applications. For this reason we used our industry experience to design a benchmark which bridges the gap between freely available, documented, and motivated artificial benchmarks and properties of real industrial problems. The resulting industrial benchmark (IB) has been made publicly available to the RL community by publishing its Java and Python code, including an OpenAI Gym wrapper, on Github. In this paper we motivate and describe in detail the IB's dynamics and identify prototypic experimental settings that capture common situations in real-world industry control problems.

A recurrent neural network (RNN) is a widely used deep-learning network for dealing with sequential data. Imitating a dynamical system, an infinite-width RNN can approximate any open dynamical system in a compact domain. In general, deep networks with bounded widths are more effective than wide networks in practice; however, the universal approximation theorem for deep narrow structures has yet to be extensively studied. In this study, we prove the universality of deep narrow RNNs and show that the upper bound of the minimum width for universality can be independent of the length of the data. Specifically, we show that a deep RNN with ReLU activation can approximate any continuous function or $L^p$ function with the widths $d_x+d_y+2$ and $\max\{d_x+1,d_y\}$, respectively, where the target function maps a finite sequence of vectors in $\mathbb{R}^{d_x}$ to a finite sequence of vectors in $\mathbb{R}^{d_y}$. We also compute the additional width required if the activation function is $\tanh$ or more. In addition, we prove the universality of other recurrent networks, such as bidirectional RNNs. Bridging a multi-layer perceptron and an RNN, our theory and proof technique can be an initial step toward further research on deep RNNs.

We present a novel neural network architecture using self-attention, the Wavefunction Transformer (Psiformer), which can be used as an approximation (or Ansatz) for solving the many-electron Schr\"odinger equation, the fundamental equation for quantum chemistry and material science. This equation can be solved from first principles, requiring no external training data. In recent years, deep neural networks like the FermiNet and PauliNet have been used to significantly improve the accuracy of these first-principle calculations, but they lack an attention-like mechanism for gating interactions between electrons. Here we show that the Psiformer can be used as a drop-in replacement for these other neural networks, often dramatically improving the accuracy of the calculations. On larger molecules especially, the ground state energy can be improved by dozens of kcal/mol, a qualitative leap over previous methods. This demonstrates that self-attention networks can learn complex quantum mechanical correlations between electrons, and are a promising route to reaching unprecedented accuracy in chemical calculations on larger systems.

Off-policy evaluation (OPE) aims to accurately evaluate the performance of counterfactual policies using only offline logged data. Although many estimators have been developed, there is no single estimator that dominates the others, because the estimators' accuracy can vary greatly depending on a given OPE task such as the evaluation policy, number of actions, and noise level. Thus, the data-driven estimator selection problem is becoming increasingly important and can have a significant impact on the accuracy of OPE. However, identifying the most accurate estimator using only the logged data is quite challenging because the ground-truth estimation accuracy of estimators is generally unavailable. This paper studies this challenging problem of estimator selection for OPE for the first time. In particular, we enable an estimator selection that is adaptive to a given OPE task, by appropriately subsampling available logged data and constructing pseudo policies useful for the underlying estimator selection task. Comprehensive experiments on both synthetic and real-world company data demonstrate that the proposed procedure substantially improves the estimator selection compared to a non-adaptive heuristic.

We focus on the task of far-field 3D detection (Far3Det) of objects beyond a certain distance from an observer, e.g., $>$50m. Far3Det is particularly important for autonomous vehicles (AVs) operating at highway speeds, which require detections of far-field obstacles to ensure sufficient braking distances. However, contemporary AV benchmarks such as nuScenes underemphasize this problem because they evaluate performance only up to a certain distance (50m). One reason is that obtaining far-field 3D annotations is difficult, particularly for lidar sensors that produce very few point returns for far-away objects. Indeed, we find that almost 50% of far-field objects (beyond 50m) contain zero lidar points. Secondly, current metrics for 3D detection employ a "one-size-fits-all" philosophy, using the same tolerance thresholds for near and far objects, inconsistent with tolerances for both human vision and stereo disparities. Both factors lead to an incomplete analysis of the Far3Det task. For example, while conventional wisdom tells us that high-resolution RGB sensors should be vital for 3D detection of far-away objects, lidar-based methods still rank higher compared to RGB counterparts on the current benchmark leaderboards. As a first step towards a Far3Det benchmark, we develop a method to find well-annotated scenes from the nuScenes dataset and derive a well-annotated far-field validation set. We also propose a Far3Det evaluation protocol and explore various 3D detection methods for Far3Det. Our result convincingly justifies the long-held conventional wisdom that high-resolution RGB improves 3D detection in the far-field. We further propose a simple yet effective method that fuses detections from RGB and lidar detectors based on non-maximum suppression, which remarkably outperforms state-of-the-art 3D detectors in the far-field.

In this paper we propose a novel procedure to construct a confidence interval for multivariate time series predictions using long short term memory network. The construction uses a few novel block bootstrap techniques. We also propose an innovative block length selection procedure for each of these schemes. Two novel benchmarks help us to compare the construction of this confidence intervals by different bootstrap techniques. We illustrate the whole construction through S\&P $500$ and Dow Jones Index datasets.

Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior performance to the standard two-stage predict-then-optimize pipeline. However, most existing DFL methods are only applicable to convex problems or a subset of nonconvex problems that can be easily relaxed to convex ones. Further, they can be inefficient in training due to the requirement of solving and differentiating through the optimization problem in every training iteration. We propose SO-EBM, a general and efficient DFL method for stochastic optimization using energy-based models. Instead of relying on KKT conditions to induce an implicit optimization layer, SO-EBM explicitly parameterizes the original optimization problem using a differentiable optimization layer based on energy functions. To better approximate the optimization landscape, we propose a coupled training objective that uses a maximum likelihood loss to capture the optimum location and a distribution-based regularizer to capture the overall energy landscape. Finally, we propose an efficient training procedure for SO-EBM with a self-normalized importance sampler based on a Gaussian mixture proposal. We evaluate SO-EBM in three applications: power scheduling, COVID-19 resource allocation, and non-convex adversarial security game, demonstrating the effectiveness and efficiency of SO-EBM.

Siamese-network-based self-supervised learning (SSL) suffers from slow convergence and instability in training. To alleviate this, we propose a framework to exploit intermediate self-supervisions in each stage of deep nets, called the Ladder Siamese Network. Our self-supervised losses encourage the intermediate layers to be consistent with different data augmentations to single samples, which facilitates training progress and enhances the discriminative ability of the intermediate layers themselves. While some existing work has already utilized multi-level self supervisions in SSL, ours is different in that 1) we reveal its usefulness with non-contrastive Siamese frameworks in both theoretical and empirical viewpoints, and 2) ours improves image-level classification, instance-level detection, and pixel-level segmentation simultaneously. Experiments show that the proposed framework can improve BYOL baselines by 1.0% points in ImageNet linear classification, 1.2% points in COCO detection, and 3.1% points in PASCAL VOC segmentation. In comparison with the state-of-the-art methods, our Ladder-based model achieves competitive and balanced performances in all tested benchmarks without causing large degradation in one.

Transformer models have achieved state-of-the-art performance on various domains of applications and gradually becomes the foundations of the advanced large deep learning (DL) models. However, how to train these models over multiple GPUs efficiently is still challenging due to a large number of parallelism choices. Existing DL systems either rely on manual efforts to make distributed training plans or apply parallelism combinations within a very limited search space. In this approach, we propose Galvatron, a new system framework that incorporates multiple popular parallelism dimensions and automatically finds the most efficient hybrid parallelism strategy. To better explore such a rarely huge search space, we 1) involve a decision tree to make decomposition and pruning based on some reasonable intuitions, and then 2) design a dynamic programming search algorithm to generate the optimal plan. Evaluations on four representative Transformer workloads show that Galvatron could perform automatically distributed training with different GPU memory budgets. Among all evluated scenarios, Galvatron always achieves superior system throughput compared to previous work with limited parallelism.

In distributed computing, slower nodes (stragglers) usually become a bottleneck. Gradient Coding (GC), introduced by Tandon et al., is an efficient technique that uses principles of error-correcting codes to distribute gradient computation in the presence of stragglers. In this paper, we consider the distributed computation of a sequence of gradients $\{g(1),g(2),\ldots,g(J)\}$, where processing of each gradient $g(t)$ starts in round-$t$ and finishes by round-$(t+T)$. Here $T\geq 0$ denotes a delay parameter. For the GC scheme, coding is only across computing nodes and this results in a solution where $T=0$. On the other hand, having $T>0$ allows for designing schemes which exploit the temporal dimension as well. In this work, we propose two schemes that demonstrate improved performance compared to GC. Our first scheme combines GC with selective repetition of previously unfinished tasks and achieves improved straggler mitigation. In our second scheme, which constitutes our main contribution, we apply GC to a subset of the tasks and repetition for the remainder of the tasks. We then multiplex these two classes of tasks across workers and rounds in an adaptive manner, based on past straggler patterns. Using theoretical analysis, we demonstrate that our second scheme achieves significant reduction in the computational load. In our experiments, we study a practical setting of concurrently training multiple neural networks over an AWS Lambda cluster involving 256 worker nodes, where our framework naturally applies. We demonstrate that the latter scheme can yield a 16\% improvement in runtime over the baseline GC scheme, in the presence of naturally occurring, non-simulated stragglers.

The Capacitated Vehicle Routing Problem is a well-known NP-hard problem that poses the challenge of finding the optimal route of a vehicle delivering products to multiple locations. Recently, new efforts have emerged to create constructive and perturbative heuristics to tackle this problem using Deep Learning. In this paper, we join these efforts to develop the Combined Deep Constructor and Perturbator, which combines two powerful constructive and perturbative Deep Learning-based heuristics, using attention mechanisms at their core. Furthermore, we improve the Attention Model-Dynamic for the Capacitated Vehicle Routing Problem by proposing a memory-efficient algorithm that reduces its memory complexity by a factor of the number of nodes. Our method shows promising results. It demonstrates a cost improvement in common datasets when compared against other multiple Deep Learning methods. It also obtains close results to the state-of-the art heuristics from the Operations Research field. Additionally, the proposed memory efficient algorithm for the Attention Model-Dynamic model enables its use in problem instances with more than 100 nodes.

Nonlinear model predictive control (MPC) is a flexible and increasingly popular framework used to synthesize feedback control strategies that can satisfy both state and control input constraints. In this framework, an optimization problem, subjected to a set of dynamics constraints characterized by a nonlinear dynamics model, is solved at each time step. Despite its versatility, the performance of nonlinear MPC often depends on the accuracy of the dynamics model. In this work, we leverage deep learning tools, namely knowledge-based neural ordinary differential equations (KNODE) and deep ensembles, to improve the prediction accuracy of this model. In particular, we learn an ensemble of KNODE models, which we refer to as the KNODE ensemble, to obtain an accurate prediction of the true system dynamics. This learned model is then integrated into a novel learning-enhanced nonlinear MPC framework. We provide sufficient conditions that guarantees asymptotic stability of the closed-loop system and show that these conditions can be implemented in practice. We show that the KNODE ensemble provides more accurate predictions and illustrate the efficacy and closed-loop performance of the proposed nonlinear MPC framework using two case studies.

The ability to effectively reuse prior knowledge is a key requirement when building general and flexible Reinforcement Learning (RL) agents. Skill reuse is one of the most common approaches, but current methods have considerable limitations.For example, fine-tuning an existing policy frequently fails, as the policy can degrade rapidly early in training. In a similar vein, distillation of expert behavior can lead to poor results when given sub-optimal experts. We compare several common approaches for skill transfer on multiple domains including changes in task and system dynamics. We identify how existing methods can fail and introduce an alternative approach to mitigate these problems. Our approach learns to sequence existing temporally-extended skills for exploration but learns the final policy directly from the raw experience. This conceptual split enables rapid adaptation and thus efficient data collection but without constraining the final solution.It significantly outperforms many classical methods across a suite of evaluation tasks and we use a broad set of ablations to highlight the importance of differentc omponents of our method.

With increasingly more computation being shifted to the edge of the network, monitoring of critical infrastructures, such as intermediate processing nodes in autonomous driving, is further complicated due to the typically resource-constrained environments. In order to reduce the resource overhead on the network link imposed by monitoring, various methods have been discussed that either follow a filtering approach for data-emitting devices or conduct dynamic sampling based on employed prediction models. Still, existing methods are mainly requiring adaptive monitoring on edge devices, which demands device reconfigurations, utilizes additional resources, and limits the sophistication of employed models. In this paper, we propose a sampling-based and cloud-located approach that internally utilizes probabilistic forecasts and hence provides means of quantifying model uncertainties, which can be used for contextualized adaptations of sampling frequencies and consequently relieves constrained network resources. We evaluate our prototype implementation for the monitoring pipeline on a publicly available streaming dataset and demonstrate its positive impact on resource efficiency in a method comparison.

Topological data analysis (TDA) delivers invaluable and complementary information on the intrinsic properties of data inaccessible to conventional methods. However, high computational costs remain the primary roadblock hindering the successful application of TDA in real-world studies, particularly with machine learning on large complex networks. Indeed, most modern networks such as citation, blockchain, and online social networks often have hundreds of thousands of vertices, making the application of existing TDA methods infeasible. We develop two new, remarkably simple but effective algorithms to compute the exact persistence diagrams of large graphs to address this major TDA limitation. First, we prove that $(k+1)$-core of a graph $\mathcal{G}$ suffices to compute its $k^{th}$ persistence diagram, $PD_k(\mathcal{G})$. Second, we introduce a pruning algorithm for graphs to compute their persistence diagrams by removing the dominated vertices. Our experiments on large networks show that our novel approach can achieve computational gains up to 95%. The developed framework provides the first bridge between the graph theory and TDA, with applications in machine learning of large complex networks. Our implementation is available at https://github.com/cakcora/PersistentHomologyWithCoralPrunit

Over the past years, the crucial role of data has largely been shadowed by the field's focus on architectures and training procedures. We often cause changes to the data without being aware of their wider implications. In this paper we show that distorting images without accounting for the artefacts introduced leads to biased results when establishing occlusion robustness. To ensure models behave as expected in real-world scenarios, we need to rule out the impact added artefacts have on evaluation. We propose a new approach, iOcclusion, as a fairer alternative for applications where the possible occluders are unknown.

Active learning has been proposed to reduce data annotation efforts by only manually labelling representative data samples for training. Meanwhile, recent active learning applications have benefited a lot from cloud computing services with not only sufficient computational resources but also crowdsourcing frameworks that include many humans in the active learning loop. However, previous active learning methods that always require passing large-scale unlabelled data to cloud may potentially raise significant data privacy issues. To mitigate such a risk, we propose a responsible active learning method, namely Peer Study Learning (PSL), to simultaneously preserve data privacy and improve model stability. Specifically, we first introduce a human-in-the-loop teacher-student architecture to isolate unlabelled data from the task learner (teacher) on the cloud-side by maintaining an active learner (student) on the client-side. During training, the task learner instructs the light-weight active learner which then provides feedback on the active sampling criterion. To further enhance the active learner via large-scale unlabelled data, we introduce multiple peer students into the active learner which is trained by a novel learning paradigm, including the In-Class Peer Study on labelled data and the Out-of-Class Peer Study on unlabelled data. Lastly, we devise a discrepancy-based active sampling criterion, Peer Study Feedback, that exploits the variability of peer students to select the most informative data to improve model stability. Extensive experiments demonstrate the superiority of the proposed PSL over a wide range of active learning methods in both standard and sensitive protection settings.

In this paper, we consider a class of nonconvex-nonconcave minimax problems, i.e., NC-PL minimax problems, whose objective functions satisfy the Polyak-$\L$ojasiewicz (PL) condition with respect to the inner variable. We propose a zeroth-order alternating gradient descent ascent (ZO-AGDA) algorithm and a zeroth-order variance reduced alternating gradient descent ascent (ZO-VRAGDA) algorithm for solving NC-PL minimax problem under the deterministic and the stochastic setting, respectively. The number of iterations to obtain an $\epsilon$-stationary point of ZO-AGDA and ZO-VRAGDA algorithm for solving NC-PL minimax problem is upper bounded by $\mathcal{O}(\varepsilon^{-2})$ and $\mathcal{O}(\varepsilon^{-3})$, respectively. To the best of our knowledge, they are the first two zeroth-order algorithms with the iteration complexity gurantee for solving NC-PL minimax problems.

Online learning platforms provide learning materials and answers to students' academic questions by experts, peers, or systems. This paper explores question-type identification as a step in content understanding for an online learning platform. The aim of the question-type identifier is to categorize question types based on their structure and complexity, using the question text, subject, and structural features. We have defined twelve question-type classes, including Multiple-Choice Question (MCQ), essay, and others. We have compiled an internal dataset of students' questions and used a combination of weak-supervision techniques and manual annotation. We then trained a BERT-based ensemble model on this dataset and evaluated this model on a separate human-labeled test set. Our experiments yielded an F1-score of 0.94 for MCQ binary classification and promising results for 12-class multilabel classification. We deployed the model in our online learning platform as a crucial enabler for content understanding to enhance the student learning experience.

Text-to-Image models have introduced a remarkable leap in the evolution of machine learning, demonstrating high-quality synthesis of images from a given text-prompt. However, these powerful pretrained models still lack control handles that can guide spatial properties of the synthesized images. In this work, we introduce a universal approach to guide a pretrained text-to-image diffusion model, with a spatial map from another domain (e.g., sketch) during inference time. Unlike previous works, our method does not require to train a dedicated model or a specialized encoder for the task. Our key idea is to train a Latent Guidance Predictor (LGP) - a small, per-pixel, Multi-Layer Perceptron (MLP) that maps latent features of noisy images to spatial maps, where the deep features are extracted from the core Denoising Diffusion Probabilistic Model (DDPM) network. The LGP is trained only on a few thousand images and constitutes a differential guiding map predictor, over which the loss is computed and propagated back to push the intermediate images to agree with the spatial map. The per-pixel training offers flexibility and locality which allows the technique to perform well on out-of-domain sketches, including free-hand style drawings. We take a particular focus on the sketch-to-image translation task, revealing a robust and expressive way to generate images that follow the guidance of a sketch of arbitrary style or domain. Project page: sketch-guided-diffusion.github.io

Federated learning (FL) is a distributed model training paradigm that preserves clients' data privacy. It has gained tremendous attention from both academia and industry. FL hyper-parameters (e.g., the number of selected clients and the number of training passes) significantly affect the training overhead in terms of computation time, transmission time, computation load, and transmission load. However, the current practice of manually selecting FL hyper-parameters imposes a heavy burden on FL practitioners because applications have different training preferences. In this paper, we propose FedTune, an automatic FL hyper-parameter tuning algorithm tailored to applications' diverse system requirements in FL training. FedTune iteratively adjusts FL hyper-parameters during FL training and can be easily integrated into existing FL systems. Through extensive evaluations of FedTune for diverse applications and FL aggregation algorithms, we show that FedTune is lightweight and effective, achieving 8.48%-26.75% system overhead reduction compared to using fixed FL hyper-parameters. This paper assists FL practitioners in designing high-performance FL training solutions. The source code of FedTune is available at https://github.com/DataSysTech/FedTune.

A parametric adaptive greedy Latent Space Dynamics Identification (gLaSDI) framework is developed for accurate, efficient, and certified data-driven physics-informed greedy auto-encoder simulators of high-dimensional nonlinear dynamical systems. In the proposed framework, an auto-encoder and dynamics identification models are trained interactively to discover intrinsic and simple latent-space dynamics. To effectively explore the parameter space for optimal model performance, an adaptive greedy sampling algorithm integrated with a physics-informed error indicator is introduced to search for optimal training samples on the fly, outperforming the conventional predefined uniform sampling. Further, an efficient k-nearest neighbor convex interpolation scheme is employed to exploit local latent-space dynamics for improved predictability. Numerical results demonstrate that the proposed method achieves 121 to 2,658x speed-up with 1 to 5% relative errors for radial advection and 2D Burgers dynamical problems.

The solution of linear inverse problems arising, for example, in signal and image processing is a challenging problem, since the ill-conditioning amplifies the noise on the data. Recently introduced deep-learning based algorithms overwhelm the more traditional model-based approaches but they typically suffer from instability with respect to data perturbation. In this paper, we theoretically analyse the trade-off between neural networks stability and accuracy in the solution of linear inverse problems. Moreover, we propose different supervised and unsupervised solutions, to increase network stability by maintaining good accuracy, by inheriting, in the network training, regularization from a model-based iterative scheme. Extensive numerical experiments on image deblurring confirm the theoretical results and the effectiveness of the proposed networks in solving inverse problems with stability with respect to noise.

We explore the benefits that multitask learning offer to speech processing as we train models on dual objectives with automatic speech recognition and intent classification or sentiment classification. Our models, although being of modest size, show improvements over models trained end-to-end on intent classification. We compare different settings to find the optimal disposition of each task module compared to one another. Finally, we study the performance of the models in low-resource scenario by training the models with as few as one example per class. We show that multitask learning in these scenarios compete with a baseline model trained on text features and performs considerably better than a pipeline model. On sentiment classification, we match the performance of an end-to-end model with ten times as many parameters. We consider 4 tasks and 4 datasets in Dutch and English.

Wind turbine wake modelling is of crucial importance to accurate resource assessment, to layout optimisation, and to the operational control of wind farms. This work proposes a surrogate model for the representation of wind turbine wakes based on a state-of-the-art graph representation learning method termed a graph neural network. The proposed end-to-end deep learning model operates directly on unstructured meshes and has been validated against high-fidelity data, demonstrating its ability to rapidly make accurate 3D flow field predictions for various inlet conditions and turbine yaw angles. The specific graph neural network model employed here is shown to generalise well to unseen data and is less sensitive to over-smoothing compared to common graph neural networks. A case study based upon a real world wind farm further demonstrates the capability of the proposed approach to predict farm scale power generation. Moreover, the proposed graph neural network framework is flexible and highly generic and as formulated here can be applied to any steady state computational fluid dynamics simulations on unstructured meshes.

Neural radiance field (NeRF), in particular its extension by instant neural graphics primitives, is a novel rendering method for view synthesis that uses real-world images to build photo-realistic immersive virtual scenes. Despite its potential, research on the combination of NeRF and virtual reality (VR) remains sparse. Currently, there is no integration into typical VR systems available, and the performance and suitability of NeRF implementations for VR have not been evaluated, for instance, for different scene complexities or screen resolutions. In this paper, we present and evaluate a NeRF-based framework that is capable of rendering scenes in immersive VR allowing users to freely move their heads to explore complex real-world scenes. We evaluate our framework by benchmarking three different NeRF scenes concerning their rendering performance at different scene complexities and resolutions. Utilizing super-resolution, our approach can yield a frame rate of 30 frames per second with a resolution of 1280x720 pixels per eye. We discuss potential applications of our framework and provide an open source implementation online.

In this paper, we examine the concept of the predict and optimise problem with specific reference to the third Technical Challenge of the IEEE Computational Intelligence Society. In this competition, entrants were asked to forecast building energy use and solar generation at six buildings and six solar installations, and then use their forecast to optimize energy cost while scheduling classes and batteries over a month. We examine the possible effect of underforecasting and overforecasting and asymmetric errors on the optimisation cost. We explore the different nature of loss functions for the prediction and optimisation phase and propose to adjust the final forecasts for a better optimisation cost. We report that while there is a positive correlation between these two, more appropriate loss functions can be used to optimise the costs associated with final decisions.

Nowadays, more and more machine learning applications, such as medical diagnosis, online fraud detection, email spam filtering, etc., services are provided by cloud computing. The cloud service provider collects the data from the various owners to train or classify the machine learning system in the cloud environment. However, multiple data owners may not entirely rely on the cloud platform that a third party engages. Therefore, data security and privacy problems are among the critical hindrances to using machine learning tools, particularly with multiple data owners. In addition, unauthorized entities can detect the statistical input data and infer the machine learning model parameters. Therefore, a privacy-preserving model is proposed, which protects the privacy of the data without compromising machine learning efficiency. In order to protect the data of data owners, the epsilon-differential privacy is used, and fog nodes are used to address the problem of the lower bandwidth and latency in this proposed scheme. The noise is produced by the epsilon-differential mechanism, which is then added to the data. Moreover, the noise is injected at the data owner site to protect the owners data. Fog nodes collect the noise-added data from the data owners, then shift it to the cloud platform for storage, computation, and performing the classification tasks purposes.

The analysis of FFPE tissue sections stained with haematoxylin and eosin (H&E) or immunohistochemistry (IHC) is an essential part of the pathologic assessment of surgically resected breast cancer specimens. IHC staining has been broadly adopted into diagnostic guidelines and routine workflows to manually assess status and scoring of several established biomarkers, including ER, PGR, HER2 and KI67. However, this is a task that can also be facilitated by computational pathology image analysis methods. The research in computational pathology has recently made numerous substantial advances, often based on publicly available whole slide image (WSI) data sets. However, the field is still considerably limited by the sparsity of public data sets. In particular, there are no large, high quality publicly available data sets with WSIs of matching IHC and H&E-stained tissue sections. Here, we publish the currently largest publicly available data set of WSIs of tissue sections from surgical resection specimens from female primary breast cancer patients with matched WSIs of corresponding H&E and IHC-stained tissue, consisting of 4,212 WSIs from 1,153 patients. The primary purpose of the data set was to facilitate the ACROBAT WSI registration challenge, aiming at accurately aligning H&E and IHC images. For research in the area of image registration, automatic quantitative feedback on registration algorithm performance remains available through the ACROBAT challenge website, based on more than 37,000 manually annotated landmark pairs from 13 annotators. Beyond registration, this data set has the potential to enable many different avenues of computational pathology research, including stain-guided learning, virtual staining, unsupervised pre-training, artefact detection and stain-independent models.

Partial Label (PL) learning refers to the task of learning from the partially labeled data, where each training instance is ambiguously equipped with a set of candidate labels but only one is valid. Advances in the recent deep PL learning literature have shown that the deep learning paradigms, e.g., self-training, contrastive learning, or class activate values, can achieve promising performance. Inspired by the impressive success of deep Semi-Supervised (SS) learning, we transform the PL learning problem into the SS learning problem, and propose a novel PL learning method, namely Partial Label learning with Semi-supervised Perspective (PLSP). Specifically, we first form the pseudo-labeled dataset by selecting a small number of reliable pseudo-labeled instances with high-confidence prediction scores and treating the remaining instances as pseudo-unlabeled ones. Then we design a SS learning objective, consisting of a supervised loss for pseudo-labeled instances and a semantic consistency regularization for pseudo-unlabeled instances. We further introduce a complementary regularization for those non-candidate labels to constrain the model predictions on them to be as small as possible. Empirical results demonstrate that PLSP significantly outperforms the existing PL baseline methods, especially on high ambiguity levels. Code available: https://github.com/changchunli/PLSP.

There is no such thing as a perfect dataset. In some datasets, deep neural networks discover underlying heuristics that allow them to take shortcuts in the learning process, resulting in poor generalization capability. Instead of using standard cross-entropy, we explore whether a modulated version of cross-entropy called focal loss can constrain the model so as not to use heuristics and improve generalization performance. Our experiments in natural language inference show that focal loss has a regularizing impact on the learning process, increasing accuracy on out-of-distribution data, but slightly decreasing performance on in-distribution data. Despite the improved out-of-distribution performance, we demonstrate the shortcomings of focal loss and its inferiority in comparison to the performance of methods such as unbiased focal loss and self-debiasing ensembles.

We propose a new gradient descent algorithm with added stochastic terms for finding the global optimizers of nonconvex optimization problems, referred to as ``AdaVar'' here. A key component in the algorithm is the adaptive tuning of the randomness based on the value of the objective function. In the language of simulated annealing, the temperature is state-dependent. With this, we prove the global convergence of the algorithm with an algebraic rate both in probability and in the parameter space. This is an improvement over the classical rate from using a simpler control of the noise term. The convergence proof is based on the actual discrete setup of the algorithm. We also present several numerical examples to demonstrate the efficiency and robustness of the algorithm for reasonably complex objective functions.

Dynamical systems with interacting agents are universal in nature, commonly modeled by a graph of relationships between their constituents. Recently, various works have been presented to tackle the problem of inferring those relationships from the system trajectories via deep neural networks, but most of the studies assume binary or discrete types of interactions for simplicity. In the real world, the interaction kernels often involve continuous interaction strengths, which cannot be accurately approximated by discrete relations. In this work, we propose the relational attentive inference network (RAIN) to infer continuously weighted interaction graphs without any ground-truth interaction strengths. Our model employs a novel pairwise attention (PA) mechanism to refine the trajectory representations and a graph transformer to extract heterogeneous interaction weights for each pair of agents. We show that our RAIN model with the PA mechanism accurately infers continuous interaction strengths for simulated physical systems in an unsupervised manner. Further, RAIN with PA successfully predicts trajectories from motion capture data with an interpretable interaction graph, demonstrating the virtue of modeling unknown dynamics with continuous weights.

Spontaneous speech has many affective and pragmatic functions that are interesting and challenging to model in TTS (text-to-speech). However, the presence of reduced articulation, fillers, repetitions, and other disfluencies mean that text and acoustics are less well aligned than in read speech. This is problematic for attention-based TTS. We propose a TTS architecture that is particularly suited for rapidly learning to speak from irregular and small datasets while also reproducing the diversity of expressive phenomena present in spontaneous speech. Specifically, we modify an existing neural HMM-based TTS system, which is capable of stable, monotonic alignments for spontaneous speech, and add utterance-level prosody control, so that the system can represent the wide range of natural variability in a spontaneous speech corpus. We objectively evaluate control accuracy and perform a subjective listening test to compare to a system without prosody control. To exemplify the power of combining mid-level prosody control and ecologically valid data for reproducing intricate spontaneous speech phenomena, we evaluate the system's capability of synthesizing two types of creaky phonation. Audio samples are available at https://hfkml.github.io/pc_nhmm_tts/

We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees. Molecular string representations, such as SMILES and SELFIES, serve as the basis for molecular generation and optimization in chemical language models, deep generative models, and evolutionary methods. While SMILES and SELFIES leverage atomic representations, Group SELFIES builds on top of the chemical robustness guarantees of SELFIES by enabling group tokens, thereby creating additional flexibility to the representation. Moreover, the group tokens in Group SELFIES can take advantage of inductive biases of molecular fragments that capture meaningful chemical motifs. The advantages of capturing chemical motifs and flexibility are demonstrated in our experiments, which show that Group SELFIES improves distribution learning of common molecular datasets. Further experiments also show that random sampling of Group SELFIES strings improves the quality of generated molecules compared to regular SELFIES strings. Our open-source implementation of Group SELFIES is available online, which we hope will aid future research in molecular generation and optimization.

The 1$^{\text{st}}$ Workshop on Maritime Computer Vision (MaCVi) 2023 focused on maritime computer vision for Unmanned Aerial Vehicles (UAV) and Unmanned Surface Vehicle (USV), and organized several subchallenges in this domain: (i) UAV-based Maritime Object Detection, (ii) UAV-based Maritime Object Tracking, (iii) USV-based Maritime Obstacle Segmentation and (iv) USV-based Maritime Obstacle Detection. The subchallenges were based on the SeaDronesSee and MODS benchmarks. %This report summarizes the main findings of the individual subchallenges, which are (1) UAV-based Maritime Object Detection, (2) UAV-based Maritime Object Tracking, (3) USV-based Maritime Obstacle Segmentation and (4) USV-based Maritime Obstacle Detection. This report summarizes the main findings of the individual subchallenges and introduces %Furthermore, we introduce a new benchmark, called SeaDronesSee Object Detection v2, which extends the previous benchmark by including more classes and footage. We provide statistical and qualitative analyses, and assess trends in the best-performing methodologies of over 130 submissions. The methods are summarized in the appendix. %The tech report for most of the top performing methods is attached. The datasets, evaluation code and the %competition's final standing leaderboard are publicly available at https://seadronessee.cs.uni-tuebingen.de/macvi.

Deep neural networks (DNNs) for supervised learning can be viewed as a pipeline of the feature extractor (i.e., last hidden layer) and a linear classifier (i.e., output layer) that are trained jointly with stochastic gradient descent (SGD) on the loss function (e.g., cross-entropy). In each epoch, the true gradient of the loss function is estimated using a mini-batch sampled from the training set and model parameters are then updated with the mini-batch gradients. Although the latter provides an unbiased estimation of the former, they are subject to substantial variances derived from the size and number of sampled mini-batches, leading to noisy and jumpy updates. To stabilize such undesirable variance in estimating the true gradients, we propose In-Training Representation Alignment (ITRA) that explicitly aligns feature distributions of two different mini-batches with a matching loss in the SGD training process. We also provide a rigorous analysis of the desirable effects of the matching loss on feature representation learning: (1) extracting compact feature representation; (2) reducing over-adaption on mini-batches via an adaptive weighting mechanism; and (3) accommodating to multi-modalities. Finally, we conduct large-scale experiments on both image and text classifications to demonstrate its superior performance to the strong baselines.

A remarkable recent paper by Rubinfeld and Vasilyan (2022) initiated the study of \emph{testable learning}, where the goal is to replace hard-to-verify distributional assumptions (such as Gaussianity) with efficiently testable ones and to require that the learner succeed whenever the unknown distribution passes the corresponding test. In this model, they gave an efficient algorithm for learning halfspaces under testable assumptions that are provably satisfied by Gaussians. In this paper we give a powerful new approach for developing algorithms for testable learning using tools from moment matching and metric distances in probability. We obtain efficient testable learners for any concept class that admits low-degree \emph{sandwiching polynomials}, capturing most important examples for which we have ordinary agnostic learners. We recover the results of Rubinfeld and Vasilyan as a corollary of our techniques while achieving improved, near-optimal sample complexity bounds for a broad range of concept classes and distributions. Surprisingly, we show that the information-theoretic sample complexity of testable learning is tightly characterized by the Rademacher complexity of the concept class, one of the most well-studied measures in statistical learning theory. In particular, uniform convergence is necessary and sufficient for testable learning. This leads to a fundamental separation from (ordinary) distribution-specific agnostic learning, where uniform convergence is sufficient but not necessary.

Learned representations of scientific documents can serve as valuable input features for downstream tasks, without the need for further fine-tuning. However, existing benchmarks for evaluating these representations fail to capture the diversity of relevant tasks. In response, we introduce SciRepEval, the first comprehensive benchmark for training and evaluating scientific document representations. It includes 25 challenging and realistic tasks, 11 of which are new, across four formats: classification, regression, ranking and search. We then use the benchmark to study and improve the generalization ability of scientific document representation models. We show how state-of-the-art models struggle to generalize across task formats, and that simple multi-task training fails to improve them. However, a new approach that learns multiple embeddings per document, each tailored to a different format, can improve performance. We experiment with task-format-specific control codes and adapters in a multi-task setting and find that they outperform the existing single-embedding state-of-the-art by up to 1.5 points absolute.

The goal in offline data-driven decision-making is synthesize decisions that optimize a black-box utility function, using a previously-collected static dataset, with no active interaction. These problems appear in many forms: offline reinforcement learning (RL), where we must produce actions that optimize the long-term reward, bandits from logged data, where the goal is to determine the correct arm, and offline model-based optimization (MBO) problems, where we must find the optimal design provided access to only a static dataset. A key challenge in all these settings is distributional shift: when we optimize with respect to the input into a model trained from offline data, it is easy to produce an out-of-distribution (OOD) input that appears erroneously good. In contrast to prior approaches that utilize pessimism or conservatism to tackle this problem, in this paper, we formulate offline data-driven decision-making as domain adaptation, where the goal is to make accurate predictions for the value of optimized decisions ("target domain"), when training only on the dataset ("source domain"). This perspective leads to invariant objective models (IOM), our approach for addressing distributional shift by enforcing invariance between the learned representations of the training dataset and optimized decisions. In IOM, if the optimized decisions are too different from the training dataset, the representation will be forced to lose much of the information that distinguishes good designs from bad ones, making all choices seem mediocre. Critically, when the optimizer is aware of this representational tradeoff, it should choose not to stray too far from the training distribution, leading to a natural trade-off between distributional shift and learning performance.

Vision-Language (VL) models with the Two-Tower architecture have dominated visual-language representation learning in recent years. Current VL models either use lightweight uni-modal encoders and learn to extract, align and fuse both modalities simultaneously in a deep cross-modal encoder, or feed the last-layer uni-modal representations from the deep pre-trained uni-modal encoders into the top cross-modal encoder. Both approaches potentially restrict vision-language representation learning and limit model performance. In this paper, we propose Bridge-Tower, which introduces multiple bridge layers that build a connection between the top layers of uni-modal encoders and each layer of the cross-modal encoder. This enables effective bottom-up cross-modal alignment and fusion between visual and textual representations of different semantic levels of pre-trained uni-modal encoders in the cross-modal encoder. Pre-trained with only 4M images, Bridge-Tower achieves state-of-the-art performance on various downstream vision-language tasks. In particular, on the VQAv2 test-std set, Bridge-Tower achieves an accuracy of 78.73%, outperforming the previous state-of-the-art model METER by 1.09% with the same pre-training data and almost negligible additional parameters and computational costs. Notably, when further scaling the model, Bridge-Tower achieves an accuracy of 81.15%, surpassing models that are pre-trained on orders-of-magnitude larger datasets. Code and checkpoints are available at \url{https://github.com/microsoft/BridgeTower}.

Unsupervised skill learning aims to learn a rich repertoire of behaviors without external supervision, providing artificial agents with the ability to control and influence the environment. However, without appropriate knowledge and exploration, skills may provide control only over a restricted area of the environment, limiting their applicability. Furthermore, it is unclear how to leverage the learned skill behaviors for adapting to downstream tasks in a data-efficient manner. We present Choreographer, a model-based agent that exploits its world model to learn and adapt skills in imagination. Our method decouples the exploration and skill learning processes, being able to discover skills in the latent state space of the model. During adaptation, the agent uses a meta-controller to evaluate and adapt the learned skills efficiently by deploying them in parallel in imagination. Choreographer is able to learn skills both from offline data, and by collecting data simultaneously with an exploration policy. The skills can be used to effectively adapt to downstream tasks, as we show in the URL benchmark, where we outperform previous approaches from both pixels and states inputs. The learned skills also explore the environment thoroughly, finding sparse rewards more frequently, as shown in goal-reaching tasks from the DMC Suite and Meta-World. Project website: https://skillchoreographer.github.io/

K-FAC is a successful tractable implementation of Natural Gradient for Deep Learning, which nevertheless suffers from the requirement to compute the inverse of the Kronecker factors (through an eigen-decomposition). This can be very time-consuming (or even prohibitive) when these factors are large. In this paper, we theoretically show that, owing to the exponential-average construction paradigm of the Kronecker factors that is typically used, their eigen-spectrum must decay. We show numerically that in practice this decay is very rapid, leading to the idea that we could save substantial computation by only focusing on the first few eigen-modes when inverting the Kronecker-factors. Importantly, the spectrum decay happens over a constant number of modes irrespectively of the layer width. This allows us to reduce the time complexity of K-FAC from cubic to quadratic in layer width, partially closing the gap w.r.t. SENG (another practical Natural Gradient implementation for Deep learning which scales linearly in width). Randomized Numerical Linear Algebra provides us with the necessary tools to do so. Numerical results show we obtain $\approx2.5\times$ reduction in per-epoch time and $\approx3.3\times$ reduction in time to target accuracy. We compare our proposed K-FAC sped-up versions SENG, and observe that for CIFAR10 classification with VGG16_bn we perform on par with it.

The classic algorithm AdaBoost allows to convert a weak learner, that is an algorithm that produces a hypothesis which is slightly better than chance, into a strong learner, achieving arbitrarily high accuracy when given enough training data. We present a new algorithm that constructs a strong learner from a weak learner but uses less training data than AdaBoost and all other weak to strong learners to achieve the same generalization bounds. A sample complexity lower bound shows that our new algorithm uses the minimum possible amount of training data and is thus optimal. Hence, this work settles the sample complexity of the classic problem of constructing a strong learner from a weak learner.

Malicious attackers can generate targeted adversarial examples by imposing tiny noises, forcing neural networks to produce specific incorrect outputs. With cross-model transferability, network models remain vulnerable even in black-box settings. Recent studies have shown the effectiveness of ensemble-based methods in generating transferable adversarial examples. To further enhance transferability, model augmentation methods aim to produce more networks participating in the ensemble. However, existing model augmentation methods are only proven effective in untargeted attacks. In this work, we propose Diversified Weight Pruning (DWP), a novel model augmentation technique for generating transferable targeted attacks. DWP leverages the weight pruning method commonly used in model compression. Compared with prior work, DWP protects necessary connections and ensures the diversity of the pruned models simultaneously, which we show are crucial for targeted transferability. Experiments on the ImageNet-compatible dataset under various and more challenging scenarios confirm the effectiveness: transferring to adversarially trained models, Non-CNN architectures, and Google Cloud Vision. The results show that our proposed DWP improves the targeted attack success rates with up to $10.1$%, $6.6$%, and $7.0$% on the combination of state-of-the-art methods, respectively. The source code will be made available after acceptance.

We introduce Probabilistic Rank and Reward (PRR), a scalable probabilistic model for personalized slate recommendation. Our approach allows state-of-the-art estimation of the user interests in the ubiquitous scenario where the user interacts with at most one item from a slate of K items. We show that the probability of a slate being successful can be learned efficiently by combining the reward, whether the user successfully interacted with the slate, and the rank, the item that was selected within the slate. PRR outperforms competing approaches that use one signal or the other and is far more scalable to large action spaces. Moreover, PRR allows fast delivery of recommendations powered by maximum inner product search (MIPS), making it suitable in low latency domains such as computational advertising.

Gradient estimation -- approximating the gradient of an expectation with respect to the parameters of a distribution -- is central to the solution of many machine learning problems. However, when the distribution is discrete, most common gradient estimators suffer from excessive variance. To improve the quality of gradient estimation, we introduce a variance reduction technique based on Stein operators for discrete distributions. We then use this technique to build flexible control variates for the REINFORCE leave-one-out estimator. Our control variates can be adapted online to minimize variance and do not require extra evaluations of the target function. In benchmark generative modeling tasks such as training binary variational autoencoders, our gradient estimator achieves substantially lower variance than state-of-the-art estimators with the same number of function evaluations.

Due to data privacy constraints, data sharing among multiple centers is restricted. Continual learning, as one approach to peer-to-peer federated learning, can promote multicenter collaboration on deep learning algorithm development by sharing intermediate models instead of training data. This work aims to investigate the feasibility of continual learning for multicenter collaboration on an exemplary application of brain metastasis identification using DeepMedic. 920 T1 MRI contrast enhanced volumes are split to simulate multicenter collaboration scenarios. A continual learning algorithm, synaptic intelligence (SI), is applied to preserve important model weights for training one center after another. In a bilateral collaboration scenario, continual learning with SI achieves a sensitivity of 0.917, and naive continual learning without SI achieves a sensitivity of 0.906, while two models trained on internal data solely without continual learning achieve sensitivity of 0.853 and 0.831 only. In a seven-center multilateral collaboration scenario, the models trained on internal datasets (100 volumes each center) without continual learning obtain a mean sensitivity value of 0.699. With single-visit continual learning (i.e., the shared model visits each center only once during training), the sensitivity is improved to 0.788 and 0.849 without SI and with SI, respectively. With iterative continual learning (i.e., the shared model revisits each center multiple times during training), the sensitivity is further improved to 0.914, which is identical to the sensitivity using mixed data for training. Our experiments demonstrate that continual learning can improve brain metastasis identification performance for centers with limited data. This study demonstrates the feasibility of applying continual learning for peer-to-peer federated learning in multicenter collaboration.

Object pose estimation is an important topic in 3D vision. Though most current state-of-the-art method that trains on real-world pose annotations achieve good results, the cost of such real-world training data is too high. In this paper, we propose a novel method for sim-to-real pose estimation, which is effective on both instance-level and category-level settings. The proposed method is based on the point-pair voting scheme from CPPF to vote for object centers, orientations, and scales. Unlike naive point pairs, to enrich the context provided by each voting unit, we introduce N-point tuples to fuse features from more than two points. Besides, a novel vote selection module is leveraged in order to discard those `bad' votes. Experiments show that our proposed method greatly advances the performance on both instance-level and category-level scenarios. Our method further narrows the gap between sim-to-real and real-training methods by generating synthetic training data online efficiently, while all previous sim-to-real methods need to generate data offline, because of their complex background synthesizing or photo-realistic rendering. Code repository: https://github.com/qq456cvb/BeyondPPF.

Estimating the uncertainty in deep neural network predictions is crucial for many real-world applications. A common approach to model uncertainty is to choose a parametric distribution and fit the data to it using maximum likelihood estimation. The chosen parametric form can be a poor fit to the data-generating distribution, resulting in unreliable uncertainty estimates. In this work, we propose SampleNet, a flexible and scalable architecture for modeling uncertainty that avoids specifying a parametric form on the output distribution. SampleNets do so by defining an empirical distribution using samples that are learned with the Energy Score and regularized with the Sinkhorn Divergence. SampleNets are shown to be able to well-fit a wide range of distributions and to outperform baselines on large-scale real-world regression tasks.

Numerous approaches have been proposed to discover causal dependencies in machine learning and data mining; among them, the state-of-the-art VAR-LiNGAM (short for Vector Auto-Regressive Linear Non-Gaussian Acyclic Model) is a desirable approach to reveal both the instantaneous and time-lagged relationships. However, all the obtained VAR matrices need to be analyzed to infer the final causal graph, leading to a rise in the number of parameters. To address this issue, we propose the CGP-LiNGAM (short for Causal Graph Process-LiNGAM), which has significantly fewer model parameters and deals with only one causal graph for interpreting the causal relations by exploiting Graph Signal Processing (GSP).

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of machine-learning models that make the same predictions more efficiently. Training graph neural networks over large molecular databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. This paper demonstrates a novel hardware-software co-design approach to scale up the training of graph neural networks for molecular property prediction. We introduce an algorithm to coalesce the batches of molecular graphs into fixed size packs to eliminate redundant computation and memory associated with alternative padding techniques and improve throughput via minimizing communication. We demonstrate the effectiveness of our co-design approach by providing an implementation of a well-established molecular property prediction model on the Graphcore Intelligence Processing Units (IPU). We evaluate the training performance on multiple molecular graph databases with varying degrees of graph counts, sizes and sparsity. We demonstrate that such a co-design approach can reduce the training time of such molecular property prediction models from days to less than two hours, opening new possibilities for AI-driven scientific discovery.

While there has been progress in developing non-vacuous generalization bounds for deep neural networks, these bounds tend to be uninformative about why deep learning works. In this paper, we develop a compression approach based on quantizing neural network parameters in a linear subspace, profoundly improving on previous results to provide state-of-the-art generalization bounds on a variety of tasks, including transfer learning. We use these tight bounds to better understand the role of model size, equivariance, and the implicit biases of optimization, for generalization in deep learning. Notably, we find large models can be compressed to a much greater extent than previously known, encapsulating Occam's razor. We also argue for data-independent bounds in explaining generalization.

This paper presents a general one-shot object localization algorithm called OneLoc. Current one-shot object localization or detection methods either rely on a slow exhaustive feature matching process or lack the ability to generalize to novel objects. In contrast, our proposed OneLoc algorithm efficiently finds the object center and bounding box size by a special voting scheme. To keep our method scale-invariant, only unit center offset directions and relative sizes are estimated. A novel dense equalized voting module is proposed to better locate small texture-less objects. Experiments show that the proposed method achieves state-of-the-art overall performance on two datasets: OnePose dataset and LINEMOD dataset. In addition, our method can also achieve one-shot multi-instance detection and non-rigid object localization. Code repository: https://github.com/qq456cvb/OneLoc.

It is well-known that any matrix $A$ has an LU decomposition. Less well-known is the fact that it has a 'Toeplitz decomposition' $A = T_1 T_2 \cdots T_r$ where $T_i$'s are Toeplitz matrices. We will prove that any continuous function $f : \mathbb{R}^n \to \mathbb{R}^m$ has an approximation to arbitrary accuracy by a neural network that takes the form $L_1 \sigma_1 U_1 \sigma_2 L_2 \sigma_3 U_2 \cdots L_r \sigma_{2r-1} U_r$, i.e., where the weight matrices alternate between lower and upper triangular matrices, $\sigma_i(x) := \sigma(x - b_i)$ for some bias vector $b_i$, and the activation $\sigma$ may be chosen to be essentially any uniformly continuous nonpolynomial function. The same result also holds with Toeplitz matrices, i.e., $f \approx T_1 \sigma_1 T_2 \sigma_2 \cdots \sigma_{r-1} T_r$ to arbitrary accuracy, and likewise for Hankel matrices. A consequence of our Toeplitz result is a fixed-width universal approximation theorem for convolutional neural networks, which so far have only arbitrary width versions. Since our results apply in particular to the case when $f$ is a general neural network, we may regard them as LU and Toeplitz decompositions of a neural network. The practical implication of our results is that one may vastly reduce the number of weight parameters in a neural network without sacrificing its power of universal approximation. We will present several experiments on real data sets to show that imposing such structures on the weight matrices sharply reduces the number of training parameters with almost no noticeable effect on test accuracy.

Identifying abnormal patterns in electroencephalography (EEG) remains the cornerstone of diagnosing several neurological diseases. The current clinical EEG review process relies heavily on expert visual review, which is unscalable and error-prone. In an effort to augment the expert review process, there is a significant interest in mining population-level EEG patterns using unsupervised approaches. Current approaches rely either on two-dimensional decompositions (e.g., principal and independent component analyses) or deep representation learning (e.g., auto-encoders, self-supervision). However, most approaches do not leverage the natural multi-dimensional structure of EEGs and lack interpretability. In this study, we propose a tensor decomposition approach using the canonical polyadic decomposition to discover a parsimonious set of population-level EEG patterns, retaining the natural multi-dimensional structure of EEGs (time x space x frequency). We then validate their clinical value using a cohort of patients including varying stages of cognitive impairment. Our results show that the discovered patterns reflect physiologically meaningful features and accurately classify the stages of cognitive impairment (healthy vs mild cognitive impairment vs Alzheimer's dementia) with substantially fewer features compared to classical and deep learning-based baselines. We conclude that the decomposition of population-level EEG tensors recovers expert-interpretable EEG patterns that can aid in the study of smaller specialized clinical cohorts.

In anomaly detection, a prominent task is to induce a model to identify anomalies learned solely based on normal data. Generally, one is interested in finding an anomaly detector that correctly identifies anomalies, i.e., data points that do not belong to the normal class, without raising too many false alarms. Which anomaly detector is best suited depends on the dataset at hand and thus needs to be tailored. The quality of an anomaly detector may be assessed via confusion-based metrics such as the Matthews correlation coefficient (MCC). However, since during training only normal data is available in a semi-supervised setting, such metrics are not accessible. To facilitate automated machine learning for anomaly detectors, we propose to employ meta-learning to predict MCC scores based on metrics that can be computed with normal data only. First promising results can be obtained considering the hypervolume and the false positive rate as meta-features.

The interpretability of ML models is important, but it is not clear what it amounts to. So far, most philosophers have discussed the lack of interpretability of black-box models such as neural networks, and methods such as explainable AI that aim to make these models more transparent. The goal of this paper is to clarify the nature of interpretability by focussing on the other end of the 'interpretability spectrum'. The reasons why some models, linear models and decision trees, are highly interpretable will be examined, and also how more general models, MARS and GAM, retain some degree of interpretability. I find that while there is heterogeneity in how we gain interpretability, what interpretability is in particular cases can be explicated in a clear manner.

Optimizing user engagement is a key goal for modern recommendation systems, but blindly pushing users towards increased consumption risks burn-out, churn, or even addictive habits. To promote digital well-being, most platforms now offer a service that periodically prompts users to take a break. These, however, must be set up manually, and so may be suboptimal for both users and the system. In this paper, we propose a framework for optimizing long-term engagement by learning individualized breaking policies. Using Lotka-Volterra dynamics, we model users as acting based on two balancing latent states: drive, and interest -- which must be conserved. We then give an efficient learning algorithm, provide theoretical guarantees, and empirically evaluate its performance on semi-synthetic data.

Using massive datasets to train large-scale models has emerged as a dominant approach for broad generalization in natural language and vision applications. In reinforcement learning, however, a key challenge is that available data of sequential decision making is often not annotated with actions - for example, videos of game-play are much more available than sequences of frames paired with their logged game controls. We propose to circumvent this challenge by combining large but sparsely-annotated datasets from a \emph{target} environment of interest with fully-annotated datasets from various other \emph{source} environments. Our method, Action Limited PreTraining (ALPT), leverages the generalization capabilities of inverse dynamics modelling (IDM) to label missing action data in the target environment. We show that utilizing even one additional environment dataset of labelled data during IDM pretraining gives rise to substantial improvements in generating action labels for unannotated sequences. We evaluate our method on benchmark game-playing environments and show that we can significantly improve game performance and generalization capability compared to other approaches, using annotated datasets equivalent to only $12$ minutes of gameplay. Highlighting the power of IDM, we show that these benefits remain even when target and source environments share no common actions.

Forecasting and optimisation are two major fields of operations research that are widely used in practice. These methods have contributed to each other growth in several ways. However, the nature of the relationship between these two fields and integrating them have not been explored or understood enough. We advocate the integration of these two fields and explore several problems that require both forecasting and optimisation to deal with the uncertainties. We further investigate some of the methodologies that lie at the intersection of machine learning with prediction and optimisation to address real-world problems. Finally, we provide several research directions for those interested to work in this domain.  ( 2 min )

In the research area of anomaly detection, novel and promising methods are frequently developed. However, most existing studies, especially those leveraging deep neural networks, exclusively focus on the detection task only and ignore the interpretability of the underlying models as well as their detection results. However, anomaly interpretation, which aims to provide explanation of why specific data instances are identified as anomalies, is an equally (if not more) important task in many real-world applications. In this work, we pursue highly interpretable anomaly detection via invariant rule mining. Specifically, we leverage decision tree learning and association rule mining to automatically generate invariant rules that are consistently satisfied by the underlying data generation process. The generated invariant rules can provide explicit explanation of anomaly detection results and thus are extremely useful for subsequent decision-making. Furthermore, our empirical evaluation shows that the proposed method can also achieve comparable performance in terms of AUC and partial AUC with popular anomaly detection models in various benchmark datasets.  ( 2 min )

GitHub is a popular data repository for code examples. It is being continuously used to train several AI-based tools to automatically generate code. However, the effectiveness of such tools in correctly demonstrating the usage of cryptographic APIs has not been thoroughly assessed. In this paper, we investigate the extent and severity of misuses, specifically caused by incorrect cryptographic API call sequences in GitHub. We also analyze the suitability of GitHub data to train a learning-based model to generate correct cryptographic API call sequences. For this, we manually extracted and analyzed the call sequences from GitHub. Using this data, we augmented an existing learning-based model called DeepAPI to create two security-specific models that generate cryptographic API call sequences for a given natural language (NL) description. Our results indicate that it is imperative to not neglect the misuses in API call sequences while using data sources like GitHub, to train models that generate code.  ( 2 min )

Many data have an underlying dependence on spatial location; it may be weather on the Earth, a simulation on a mesh, or a registered image. Yet this feature is rarely taken advantage of, and violates common assumptions made by many neural network layers, such as translation equivariance. Further, many works that do incorporate locality fail to capture fine-grained structure. To address this, we introduce the Spatial Mixture-of-Experts (SMoE) layer, a sparsely-gated layer that learns spatial structure in the input domain and routes experts at a fine-grained level to utilize it. We also develop new techniques to train SMoEs, including a self-supervised routing loss and damping expert errors. Finally, we show strong results for SMoEs on numerous tasks, and set new state-of-the-art results for medium-range weather prediction and post-processing ensemble weather forecasts.  ( 2 min )